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PUBCHEM-ZINC03697748

MMsINC code: MMs03047239

Type: Ionized
Formula: C₂₇H₃₅N₄O+

SMILES:

O(Cc1ccccc1)c1ccc(-n2nc(c3CCCCNc23)C2[NH+](CCCC2)CC)cc1

InChI:

InChI=1/C27H34N4O/c1-2-30-19-9-7-13-25(30)26-24-12-6-8-18-28-27(24)31(29-26)22-14-16-23(17-15-22)32-20-21-10-4-3-5-11-21/h3-5,10-11,14-17,25,28H,2,6-9,12-13,18-20H2,1H3/p+1/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0525 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 431.604 g/mol	logS: -5.13354	SlogP: 4.69117	Reactive groups: 0

Topological Properties
Globularity: 0.0796087	Sterimol/B1: 2.44225	Sterimol/B2: 2.57024	Sterimol/B3: 7.12009
Sterimol/B4: 10.3683	Sterimol/L: 19.7961

Surface and Volume Properties
Accessible surface: 762.879	Positive charged surface: 541.096	Negative charged surface: 221.783	Volume: 454.375
Hydrophobic surface: 697.159	Hydrophilic surface: 65.72

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Parent related molecule:

MMs03047238
PUBCHEM-ZINC03697748