MMsINC Database Search


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MMsINC code: MMs02800568

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5499 kcal/mol

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

Topological Properties
Globularity: 0.0485807	Sterimol/B1: 3.1293	Sterimol/B2: 3.16427	Sterimol/B3: 4.37066
Sterimol/B4: 6.95734	Sterimol/L: 20.1584

Surface and Volume Properties
Accessible surface: 649.965	Positive charged surface: 414.75	Negative charged surface: 235.215	Volume: 340.25
Hydrophobic surface: 575.385	Hydrophilic surface: 74.58

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.