MMsINC Database Search


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MMsINC code: MMs01040983

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O1Cc2c(n(nc2C(=O)Nc2ccc(cc2)C(C)C)C)-c2c1cccc2

InChI:

InChI=1/C21H21N3O2/c1-13(2)14-8-10-15(11-9-14)22-21(25)19-17-12-26-18-7-5-4-6-16(18)20(17)24(3)23-19/h4-11,13H,12H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.901 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -5.91016	SlogP: 4.9808	Reactive groups: 0

Topological Properties
Globularity: 0.0222274	Sterimol/B1: 2.47548	Sterimol/B2: 4.09518	Sterimol/B3: 4.7112
Sterimol/B4: 5.18822	Sterimol/L: 19.654

Surface and Volume Properties
Accessible surface: 622.458	Positive charged surface: 413.268	Negative charged surface: 209.189	Volume: 338
Hydrophobic surface: 494.646	Hydrophilic surface: 127.812

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.