MMsINC Database Search


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MMsINC code: MMs00535630

Type: Neutral
Formula: C₁₆H₂₃N₃O₂

SMILES:

O=C(NCCNC(=O)N1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C16H23N3O2/c1-13-5-7-14(8-6-13)15(20)17-9-10-18-16(21)19-11-3-2-4-12-19/h5-8H,2-4,9-12H2,1H3,(H,17,20)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.647 kcal/mol

Physical Properties
Molecular Weight: 289.379 g/mol	logS: -2.66688	SlogP: 1.92032	Reactive groups: 0

Topological Properties
Globularity: 0.0151174	Sterimol/B1: 2.86751	Sterimol/B2: 3.11874	Sterimol/B3: 3.17527
Sterimol/B4: 4.8576	Sterimol/L: 19.4105

Surface and Volume Properties
Accessible surface: 576.383	Positive charged surface: 405.224	Negative charged surface: 171.159	Volume: 292.75
Hydrophobic surface: 492.05	Hydrophilic surface: 84.333

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.