MMsINC Database Search


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MMsINC code: MMs00376100

Type: Neutral
Formula: C₂₀H₂₅N₃O₂

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)CN2CCN(CC2)C)cc1

InChI:

InChI=1/C20H25N3O2/c1-22-11-13-23(14-12-22)15-20(24)21-18-7-9-19(10-8-18)25-16-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.456 kcal/mol

Physical Properties
Molecular Weight: 339.439 g/mol	logS: -3.34987	SlogP: 2.7179	Reactive groups: 0

Topological Properties
Globularity: 0.0324039	Sterimol/B1: 2.08707	Sterimol/B2: 3.1279	Sterimol/B3: 3.44231
Sterimol/B4: 7.17475	Sterimol/L: 21.2141

Surface and Volume Properties
Accessible surface: 652.811	Positive charged surface: 477.905	Negative charged surface: 174.906	Volume: 344.625
Hydrophobic surface: 602.146	Hydrophilic surface: 50.665

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00376101
ASINEX-ZINC04833322