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OTAVA-ZINC01971976

MMsINC code: MMs02574645

Type: Ionized
Formula: C₂₇H₂₈N₂O₃+2

SMILES:

[o+]1c2c(cc(O)cc2)c(N2CC[NH+](CC2)Cc2ccccc2)cc1-c1ccc(OC)cc1

InChI:

InChI=1/C27H26N2O3/c1-31-23-10-7-21(8-11-23)27-18-25(24-17-22(30)9-12-26(24)32-27)29-15-13-28(14-16-29)19-20-5-3-2-4-6-20/h2-12,17-18H,13-16,19H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.715 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 428.532 g/mol	logS: -6.90572	SlogP: 4.2666	Reactive groups: 0

Topological Properties
Globularity: 0.0501108	Sterimol/B1: 2.07639	Sterimol/B2: 3.81106	Sterimol/B3: 4.11158
Sterimol/B4: 12.0733	Sterimol/L: 18.9425

Surface and Volume Properties
Accessible surface: 744.138	Positive charged surface: 507.036	Negative charged surface: 228.371	Volume: 432
Hydrophobic surface: 642.579	Hydrophilic surface: 101.559

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

MMs02574644
OTAVA-ZINC01971976