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PUBCHEM-ZINC03697737

MMsINC code: MMs03047231

Type: Ionized
Formula: C₂₇H₃₅N₄O+

SMILES:

O(Cc1ccccc1)c1ccc(-n2nc(c3CCCCNc23)C2CC[NH+](CC2)CC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6665 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 431.604 g/mol	logS: -4.8678	SlogP: 4.24807	Reactive groups: 0

Topological Properties
Globularity: 0.0454518	Sterimol/B1: 2.187	Sterimol/B2: 3.20362	Sterimol/B3: 4.3086
Sterimol/B4: 12.1492	Sterimol/L: 20.8454

Surface and Volume Properties
Accessible surface: 784.195	Positive charged surface: 567.105	Negative charged surface: 217.09	Volume: 454.25
Hydrophobic surface: 707.322	Hydrophilic surface: 76.873

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

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

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Parent related molecule:

MMs03047230
PUBCHEM-ZINC03697737