MMsINC Database Search


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MMsINC code: MMs01293352

Type: Neutral
Formula: C₁₅H₂₃N₃O₂

SMILES:

O=C(NCCCC)CCCNC(=O)Nc1ccccc1

InChI:

InChI=1/C15H23N3O2/c1-2-3-11-16-14(19)10-7-12-17-15(20)18-13-8-5-4-6-9-13/h4-6,8-9H,2-3,7,10-12H2,1H3,(H,16,19)(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.5566 kcal/mol

Physical Properties
Molecular Weight: 277.368 g/mol	logS: -2.72865	SlogP: 2.5046	Reactive groups: 0

Topological Properties
Globularity: 0.010868	Sterimol/B1: 2.51132	Sterimol/B2: 2.91028	Sterimol/B3: 3.50912
Sterimol/B4: 4.19326	Sterimol/L: 22.1104

Surface and Volume Properties
Accessible surface: 594.87	Positive charged surface: 427.609	Negative charged surface: 167.26	Volume: 289.25
Hydrophobic surface: 457.458	Hydrophilic surface: 137.412

Pharmacophoric Properties
Hydrogen bond donors: 3	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.