MMsINC Database Search


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MMsINC code: MMs00941795

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O(CC)c1ccc(cc1)-c1n(C)c(nc1)NCc1ccc(cc1)C

InChI:

InChI=1/C20H23N3O/c1-4-24-18-11-9-17(10-12-18)19-14-22-20(23(19)3)21-13-16-7-5-15(2)6-8-16/h5-12,14H,4,13H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8241 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -5.2959	SlogP: 5.03192	Reactive groups: 0

Topological Properties
Globularity: 0.0238403	Sterimol/B1: 3.33314	Sterimol/B2: 3.50914	Sterimol/B3: 3.88483
Sterimol/B4: 5.04662	Sterimol/L: 21.9687

Surface and Volume Properties
Accessible surface: 640.032	Positive charged surface: 439.543	Negative charged surface: 200.489	Volume: 334
Hydrophobic surface: 564.973	Hydrophilic surface: 75.059

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.