MMsINC Database Search


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MMsINC code: MMs02637101

Type: Ionized
Formula: C₁₃H₂₃N₂+

SMILES:

[NH+](Cc1cc(ccc1)C)(CCN(C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6053 kcal/mol

Physical Properties
Molecular Weight: 207.341 g/mol	logS: -1.60375	SlogP: 0.83772	Reactive groups: 0

Topological Properties
Globularity: 0.0605681	Sterimol/B1: 2.42714	Sterimol/B2: 3.15934	Sterimol/B3: 3.73886
Sterimol/B4: 5.80191	Sterimol/L: 15.2406

Surface and Volume Properties
Accessible surface: 489.155	Positive charged surface: 401.216	Negative charged surface: 87.9394	Volume: 245.375
Hydrophobic surface: 454.257	Hydrophilic surface: 34.898

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs02637100
PUBCHEM-ZINC00182072