MMsINC Database Search


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MMsINC code: MMs01032575

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O1Cc2c(n(nc2)CC(=O)NC2CCC(CC2)C)-c2c1cccc2

InChI:

InChI=1/C19H23N3O2/c1-13-6-8-15(9-7-13)21-18(23)11-22-19-14(10-20-22)12-24-17-5-3-2-4-16(17)19/h2-5,10,13,15H,6-9,11-12H2,1H3,(H,21,23)/t13-,15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6694 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -4.44182	SlogP: 3.6702	Reactive groups: 0

Topological Properties
Globularity: 0.0693475	Sterimol/B1: 2.55897	Sterimol/B2: 5.04334	Sterimol/B3: 5.45685
Sterimol/B4: 5.76247	Sterimol/L: 16.0495

Surface and Volume Properties
Accessible surface: 583.957	Positive charged surface: 422.609	Negative charged surface: 161.348	Volume: 320.25
Hydrophobic surface: 485.843	Hydrophilic surface: 98.114

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.