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MMsINC code: MMs01671930

Type: Neutral
Formula: C₂₄H₂₅N₃O₂

SMILES:

O=C(Nc1ccccc1)c1ccccc1NC(=O)CN(Cc1ccccc1C)C

InChI:

InChI=1/C24H25N3O2/c1-18-10-6-7-11-19(18)16-27(2)17-23(28)26-22-15-9-8-14-21(22)24(29)25-20-12-4-3-5-13-20/h3-15H,16-17H2,1-2H3,(H,25,29)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.436 kcal/mol

Physical Properties
Molecular Weight: 387.483 g/mol	logS: -5.69667	SlogP: 4.58422	Reactive groups: 0

Topological Properties
Globularity: 0.0422404	Sterimol/B1: 2.50937	Sterimol/B2: 5.10054	Sterimol/B3: 5.75451
Sterimol/B4: 6.59509	Sterimol/L: 19.9959

Surface and Volume Properties
Accessible surface: 686.515	Positive charged surface: 433.961	Negative charged surface: 252.554	Volume: 391.625
Hydrophobic surface: 630.047	Hydrophilic surface: 56.468

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01671931
ENAMINE-ZINC06552018