MMsINC Database Search


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MMsINC code: MMs01463778

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O=C1N(CC(C1)C(=O)NCc1n(C)c(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C19H23N3O2/c1-13-4-7-16(8-5-13)22-12-15(10-18(22)23)19(24)20-11-17-9-6-14(2)21(17)3/h4-9,15H,10-12H2,1-3H3,(H,20,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6166 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -2.48615	SlogP: 2.93684	Reactive groups: 0

Topological Properties
Globularity: 0.0563719	Sterimol/B1: 2.56656	Sterimol/B2: 3.8474	Sterimol/B3: 4.01979
Sterimol/B4: 5.8706	Sterimol/L: 19.2612

Surface and Volume Properties
Accessible surface: 613.004	Positive charged surface: 400.111	Negative charged surface: 212.894	Volume: 329.25
Hydrophobic surface: 530.047	Hydrophilic surface: 82.957

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.