MMsINC Database Search


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MMsINC code: MMs03811174

Type: Neutral
Formula: C₁₅H₂₄N₂O

SMILES:

O=C(NCCCCc1ccccc1)NCCCC

InChI:

InChI=1/C15H24N2O/c1-2-3-12-16-15(18)17-13-8-7-11-14-9-5-4-6-10-14/h4-6,9-10H,2-3,7-8,11-13H2,1H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.73133 kcal/mol

Physical Properties
Molecular Weight: 248.37 g/mol	logS: -3.19489	SlogP: 3.10857	Reactive groups: 1

Topological Properties
Globularity: 0.0288173	Sterimol/B1: 2.92602	Sterimol/B2: 3.61906	Sterimol/B3: 3.63679
Sterimol/B4: 3.71974	Sterimol/L: 20.823

Surface and Volume Properties
Accessible surface: 569.283	Positive charged surface: 411.442	Negative charged surface: 157.841	Volume: 275.5
Hydrophobic surface: 473.275	Hydrophilic surface: 96.008

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.