MMsINC Database Search


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MMsINC code: MMs02917705

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O=C(N1CCN(CC1)CCNC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H23N3O2/c24-19(17-7-3-1-4-8-17)21-11-12-22-13-15-23(16-14-22)20(25)18-9-5-2-6-10-18/h1-10H,11-16H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.352 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -3.41222	SlogP: 1.8744	Reactive groups: 0

Topological Properties
Globularity: 0.0349766	Sterimol/B1: 3.23072	Sterimol/B2: 3.42492	Sterimol/B3: 4.05244
Sterimol/B4: 5.36132	Sterimol/L: 20.3945

Surface and Volume Properties
Accessible surface: 628.217	Positive charged surface: 407.51	Negative charged surface: 220.707	Volume: 338
Hydrophobic surface: 549.004	Hydrophilic surface: 79.213

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

MMs02917706
PUBCHEM-ZINC02756621