MMsINC Database Search


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MMsINC code: MMs02858434

Type: Neutral
Formula: C₁₅H₂₅ClN₂

SMILES:

ClCCNCCCCCCNCc1ccccc1

InChI:

InChI=1/C15H25ClN2/c16-10-13-17-11-6-1-2-7-12-18-14-15-8-4-3-5-9-15/h3-5,8-9,17-18H,1-2,6-7,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7059 kcal/mol

Physical Properties
Molecular Weight: 268.832 g/mol	logS: -2.46468	SlogP: 3.4314	Reactive groups: 1

Topological Properties
Globularity: 0.0323469	Sterimol/B1: 2.61971	Sterimol/B2: 3.20333	Sterimol/B3: 4.02432
Sterimol/B4: 4.33331	Sterimol/L: 21.7625

Surface and Volume Properties
Accessible surface: 603.254	Positive charged surface: 416.642	Negative charged surface: 186.612	Volume: 291.625
Hydrophobic surface: 491.001	Hydrophilic surface: 112.253

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

MMs02858435
PUBCHEM-ZINC02029196