MMsINC Database Search


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MMsINC code: MMs01463777

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5319 kcal/mol

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

Topological Properties
Globularity: 0.0287802	Sterimol/B1: 3.32265	Sterimol/B2: 3.53934	Sterimol/B3: 4.15997
Sterimol/B4: 4.16168	Sterimol/L: 19.7459

Surface and Volume Properties
Accessible surface: 613.321	Positive charged surface: 399.648	Negative charged surface: 213.673	Volume: 328
Hydrophobic surface: 522.274	Hydrophilic surface: 91.047

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.