MMsINC Database Search


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MMsINC code: MMs00955648

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O=C1N(CCC(C)C)C(c2c1cccc2)C(=O)NCc1cccnc1

InChI:

InChI=1/C20H23N3O2/c1-14(2)9-11-23-18(16-7-3-4-8-17(16)20(23)25)19(24)22-13-15-6-5-10-21-12-15/h3-8,10,12,14,18H,9,11,13H2,1-2H3,(H,22,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9253 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -3.78917	SlogP: 3.3029	Reactive groups: 0

Topological Properties
Globularity: 0.0740433	Sterimol/B1: 2.27591	Sterimol/B2: 2.95727	Sterimol/B3: 5.09468
Sterimol/B4: 9.29872	Sterimol/L: 16.5756

Surface and Volume Properties
Accessible surface: 617.826	Positive charged surface: 409.784	Negative charged surface: 208.042	Volume: 338.375
Hydrophobic surface: 492.321	Hydrophilic surface: 125.505

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.