MMsINC Database Search


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MMsINC code: MMs03185103

Type: Neutral
Formula: C₁₉H₃₁N₃O₂

SMILES:

O=C(N(CC(=O)N(Cc1n(ccc1)C)CC(C)C)C1CC1)C(C)C

InChI:

InChI=1/C19H31N3O2/c1-14(2)11-21(12-17-7-6-10-20(17)5)18(23)13-22(16-8-9-16)19(24)15(3)4/h6-7,10,14-16H,8-9,11-13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5695 kcal/mol

Physical Properties
Molecular Weight: 333.476 g/mol	logS: -1.67578	SlogP: 3.2823	Reactive groups: 0

Topological Properties
Globularity: 0.174881	Sterimol/B1: 2.35999	Sterimol/B2: 2.50887	Sterimol/B3: 5.7885
Sterimol/B4: 9.4953	Sterimol/L: 13.6833

Surface and Volume Properties
Accessible surface: 601.15	Positive charged surface: 413.209	Negative charged surface: 187.941	Volume: 359.625
Hydrophobic surface: 441.423	Hydrophilic surface: 159.727

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.