MMsINC Database Search


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MMsINC code: MMs02001008

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O(CC(=O)Nc1ccccc1)c1c2c(ccc1)C(=O)N(CC2)Cc1cccnc1

InChI:

InChI=1/C23H21N3O3/c27-22(25-18-7-2-1-3-8-18)16-29-21-10-4-9-20-19(21)11-13-26(23(20)28)15-17-6-5-12-24-14-17/h1-10,12,14H,11,13,15-16H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.6 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -4.16546	SlogP: 3.56397	Reactive groups: 0

Topological Properties
Globularity: 0.04079	Sterimol/B1: 2.69403	Sterimol/B2: 3.64435	Sterimol/B3: 4.18496
Sterimol/B4: 8.02427	Sterimol/L: 20.1977

Surface and Volume Properties
Accessible surface: 665.7	Positive charged surface: 440.906	Negative charged surface: 224.794	Volume: 371
Hydrophobic surface: 569.675	Hydrophilic surface: 96.025

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.