MMsINC Database Search


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MMsINC code: MMs01066879

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(NC(CCc1ccccc1)C)c1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C20H21N3O/c1-15(12-13-16-8-4-2-5-9-16)21-20(24)19-14-18(22-23-19)17-10-6-3-7-11-17/h2-11,14-15H,12-13H2,1H3,(H,21,24)(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0409 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -4.8735	SlogP: 3.82777	Reactive groups: 0

Topological Properties
Globularity: 0.0403663	Sterimol/B1: 2.11425	Sterimol/B2: 2.50072	Sterimol/B3: 4.52079
Sterimol/B4: 8.12812	Sterimol/L: 19.519

Surface and Volume Properties
Accessible surface: 619.239	Positive charged surface: 354.027	Negative charged surface: 265.212	Volume: 328.125
Hydrophobic surface: 504.1	Hydrophilic surface: 115.139

Pharmacophoric Properties
Hydrogen bond donors: 3	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.