MMsINC Database Search


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MMsINC code: MMs00330334

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(CCCn1c2c(nc1CCNC(=O)C)cccc2)c1ccccc1

InChI:

InChI=1/C20H23N3O2/c1-16(24)21-13-12-20-22-18-10-5-6-11-19(18)23(20)14-7-15-25-17-8-3-2-4-9-17/h2-6,8-11H,7,12-15H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5035 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -3.79186	SlogP: 3.45037	Reactive groups: 0

Topological Properties
Globularity: 0.0861179	Sterimol/B1: 2.14038	Sterimol/B2: 3.72417	Sterimol/B3: 3.81838
Sterimol/B4: 12.0897	Sterimol/L: 16.7744

Surface and Volume Properties
Accessible surface: 644.995	Positive charged surface: 398.515	Negative charged surface: 246.48	Volume: 340.75
Hydrophobic surface: 558.014	Hydrophilic surface: 86.981

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.