MMsINC Database Search


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MMsINC code: MMs00429039

Type: Neutral
Formula: C₂₅H₂₃N₃O₃

SMILES:

O=C1N(CCc2ccccc2)C(=O)N(c2c1cccc2)CC(=O)NCc1ccccc1

InChI:

InChI=1/C25H23N3O3/c29-23(26-17-20-11-5-2-6-12-20)18-28-22-14-8-7-13-21(22)24(30)27(25(28)31)16-15-19-9-3-1-4-10-19/h1-14H,15-18H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7496 kcal/mol

Physical Properties
Molecular Weight: 413.477 g/mol	logS: -5.49576	SlogP: 3.89427	Reactive groups: 0

Topological Properties
Globularity: 0.0253218	Sterimol/B1: 3.01197	Sterimol/B2: 3.07189	Sterimol/B3: 3.28407
Sterimol/B4: 10.8743	Sterimol/L: 20.2089

Surface and Volume Properties
Accessible surface: 718.853	Positive charged surface: 411.64	Negative charged surface: 307.213	Volume: 401
Hydrophobic surface: 620.748	Hydrophilic surface: 98.105

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.