MMsINC Database Search


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MMsINC code: MMs02303937

Type: Neutral
Formula: C₁₅H₂₃N₃O

SMILES:

O=C(Nc1ccccc1)NCCCCCCN1CC1

InChI:

InChI=1/C15H23N3O/c19-15(17-14-8-4-3-5-9-14)16-10-6-1-2-7-11-18-12-13-18/h3-5,8-9H,1-2,6-7,10-13H2,(H2,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0959 kcal/mol

Physical Properties
Molecular Weight: 261.369 g/mol	logS: -2.282	SlogP: 2.6841	Reactive groups: 1

Topological Properties
Globularity: 0.0172018	Sterimol/B1: 3.0081	Sterimol/B2: 3.01039	Sterimol/B3: 3.38327
Sterimol/B4: 4.37641	Sterimol/L: 20.7612

Surface and Volume Properties
Accessible surface: 576.05	Positive charged surface: 402.725	Negative charged surface: 173.325	Volume: 279.125
Hydrophobic surface: 501.888	Hydrophilic surface: 74.162

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

MMs02303938
NCID-ZINC01667832