MMsINC Database Search


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MMsINC code: MMs00340678

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)CC(=O)Nc1ccc(cc1)C(C)C)C

InChI:

InChI=1/C20H21N3O2/c1-13(2)14-8-10-15(11-9-14)21-19(24)12-18-16-6-4-5-7-17(16)20(25)23(3)22-18/h4-11,13H,12H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.213 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -5.46817	SlogP: 3.6285	Reactive groups: 0

Topological Properties
Globularity: 0.0247543	Sterimol/B1: 2.48877	Sterimol/B2: 4.14372	Sterimol/B3: 4.21281
Sterimol/B4: 5.96137	Sterimol/L: 18.8269

Surface and Volume Properties
Accessible surface: 609	Positive charged surface: 410.843	Negative charged surface: 198.157	Volume: 331
Hydrophobic surface: 487.07	Hydrophilic surface: 121.93

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.