MMsINC Database Search


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MMsINC code: MMs01001847

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O1Cc2c(n(nc2)CC(=O)NC(C)c2ccccc2)-c2cc(ccc12)C

InChI:

InChI=1/C21H21N3O2/c1-14-8-9-19-18(10-14)21-17(13-26-19)11-22-24(21)12-20(25)23-15(2)16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3,(H,23,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9924 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -5.02449	SlogP: 4.25662	Reactive groups: 0

Topological Properties
Globularity: 0.0720483	Sterimol/B1: 2.30955	Sterimol/B2: 3.48409	Sterimol/B3: 4.04648
Sterimol/B4: 9.50403	Sterimol/L: 16.5046

Surface and Volume Properties
Accessible surface: 596.787	Positive charged surface: 379.855	Negative charged surface: 216.932	Volume: 341.875
Hydrophobic surface: 505.063	Hydrophilic surface: 91.724

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.