MMsINC Database Search


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MMsINC code: MMs00636870

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(C)c1ccc(cc1)CC(=O)Nc1ccc(cc1)-c1nc2n(c1)C=CC(=C2)C

InChI:

InChI=1/C23H21N3O2/c1-16-11-12-26-15-21(25-22(26)13-16)18-5-7-19(8-6-18)24-23(27)14-17-3-9-20(28-2)10-4-17/h3-13,15H,14H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.049 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -5.42314	SlogP: 4.62747	Reactive groups: 0

Topological Properties
Globularity: 0.0217812	Sterimol/B1: 2.67775	Sterimol/B2: 3.48031	Sterimol/B3: 4.12284
Sterimol/B4: 7.97992	Sterimol/L: 21.2755

Surface and Volume Properties
Accessible surface: 671.893	Positive charged surface: 423.645	Negative charged surface: 248.248	Volume: 367.125
Hydrophobic surface: 596.69	Hydrophilic surface: 75.203

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.