MMsINC Database Search


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MMsINC code: MMs00052083

Type: Ionized
Formula: C₁₂H₁₉N₂+

SMILES:

[NH+]1(CCCC1)CC(N)c1ccccc1

InChI:

InChI=1/C12H18N2/c13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,13H2/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8553 kcal/mol

Physical Properties
Molecular Weight: 191.298 g/mol	logS: -1.47568	SlogP: 0.4606	Reactive groups: 0

Topological Properties
Globularity: 0.0829599	Sterimol/B1: 2.67758	Sterimol/B2: 3.541	Sterimol/B3: 4.07822
Sterimol/B4: 4.16306	Sterimol/L: 13.6833

Surface and Volume Properties
Accessible surface: 435.107	Positive charged surface: 323.91	Negative charged surface: 111.197	Volume: 214.25
Hydrophobic surface: 369.58	Hydrophilic surface: 65.527

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

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:

MMs00052081
APOLLO-ZINC02386717