MMsINC Database Search


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MMsINC code: MMs02294763

Type: Neutral
Formula: C₁₃H₂₃N₂+

SMILES:

[NH+](CCCNc1ccccc1)(CC)CC

InChI:

InChI=1/C13H22N2/c1-3-15(4-2)12-8-11-14-13-9-6-5-7-10-13/h5-7,9-10,14H,3-4,8,11-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2356 kcal/mol

Physical Properties
Molecular Weight: 207.341 g/mol	logS: -1.91103	SlogP: 1.4133	Reactive groups: 0

Topological Properties
Globularity: 0.0599464	Sterimol/B1: 2.02144	Sterimol/B2: 2.52503	Sterimol/B3: 4.93433
Sterimol/B4: 5.07965	Sterimol/L: 16.1091

Surface and Volume Properties
Accessible surface: 492.278	Positive charged surface: 359.55	Negative charged surface: 132.728	Volume: 243.625
Hydrophobic surface: 409.914	Hydrophilic surface: 82.364

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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

MMs02294764
NCID-ZINC01656257