MMsINC Database Search


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MMsINC code: MMs01204060

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

o1cccc1CNC(=O)c1c(n(nc1CCC)-c1ccc(OC)cc1)C

InChI:

InChI=1/C20H23N3O3/c1-4-6-18-19(20(24)21-13-17-7-5-12-26-17)14(2)23(22-18)15-8-10-16(25-3)11-9-15/h5,7-12H,4,6,13H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7893 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -4.59854	SlogP: 3.93119	Reactive groups: 0

Topological Properties
Globularity: 0.103652	Sterimol/B1: 2.39655	Sterimol/B2: 3.94211	Sterimol/B3: 4.79925
Sterimol/B4: 9.24107	Sterimol/L: 18.2939

Surface and Volume Properties
Accessible surface: 653.24	Positive charged surface: 407.075	Negative charged surface: 246.165	Volume: 352.25
Hydrophobic surface: 551.732	Hydrophilic surface: 101.508

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.