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MMsINC code: MMs01942531

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(C)c1c2cc([nH]c2ccc1)C(=O)Nc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C20H23N3O2/c1-4-23(5-2)15-11-9-14(10-12-15)21-20(24)18-13-16-17(22-18)7-6-8-19(16)25-3/h6-13,22H,4-5H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9905 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -4.4299	SlogP: 4.275	Reactive groups: 0

Topological Properties
Globularity: 0.0148415	Sterimol/B1: 2.39964	Sterimol/B2: 2.509	Sterimol/B3: 3.33311
Sterimol/B4: 7.28991	Sterimol/L: 18.6135

Surface and Volume Properties
Accessible surface: 625.539	Positive charged surface: 417.819	Negative charged surface: 202.14	Volume: 341
Hydrophobic surface: 492.306	Hydrophilic surface: 133.233

Pharmacophoric Properties
Hydrogen bond donors: 2	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.