MMsINC Database Search


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MMsINC code: MMs02800569

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O=C(NCc1ccccc1)C1N(CCC1)C(=O)NCc1ccccc1

InChI:

InChI=1/C20H23N3O2/c24-19(21-14-16-8-3-1-4-9-16)18-12-7-13-23(18)20(25)22-15-17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2,(H,21,24)(H,22,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3272 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -3.75909	SlogP: 3.2098	Reactive groups: 0

Topological Properties
Globularity: 0.0499499	Sterimol/B1: 2.96082	Sterimol/B2: 3.16925	Sterimol/B3: 4.25187
Sterimol/B4: 6.89641	Sterimol/L: 20.2237

Surface and Volume Properties
Accessible surface: 647.489	Positive charged surface: 414.116	Negative charged surface: 233.372	Volume: 341.25
Hydrophobic surface: 580.282	Hydrophilic surface: 67.207

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.