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CHEMDIV-ZINC05384772

MMsINC code: MMs00995997

Type: Ionized
Formula: C₂₇H₃₂N₃O+

SMILES:

O=C(Nc1ccc(cc1)C(C)C)N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C27H31N3O/c1-21(2)22-13-15-25(16-14-22)28-27(31)30-19-17-29(18-20-30)26(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-16,21,26H,17-20H2,1-2H3,(H,28,31)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9053 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 414.573 g/mol	logS: -6.3847	SlogP: 4.4275	Reactive groups: 0

Topological Properties
Globularity: 0.06221	Sterimol/B1: 2.17104	Sterimol/B2: 5.69558	Sterimol/B3: 5.90606
Sterimol/B4: 5.92869	Sterimol/L: 20.31

Surface and Volume Properties
Accessible surface: 750.142	Positive charged surface: 498.656	Negative charged surface: 251.486	Volume: 442.875
Hydrophobic surface: 667.546	Hydrophilic surface: 82.596

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00995996
CHEMDIV-ZINC05384772