MMsINC Database Search


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MMsINC code: MMs02286953

Type: Neutral
Formula: C₁₂H₁₉N₂+

SMILES:

[N+]1(CCCC1c1cccnc1)(CC)C

InChI:

InChI=1/C12H19N2/c1-3-14(2)9-5-7-12(14)11-6-4-8-13-10-11/h4,6,8,10,12H,3,5,7,9H2,1-2H3/q+1/t12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6204 kcal/mol

Physical Properties
Molecular Weight: 191.298 g/mol	logS: -0.7474	SlogP: 2.4785	Reactive groups: 0

Topological Properties
Globularity: 0.325617	Sterimol/B1: 2.32208	Sterimol/B2: 2.83343	Sterimol/B3: 4.66177
Sterimol/B4: 6.98574	Sterimol/L: 10.7968

Surface and Volume Properties
Accessible surface: 391.704	Positive charged surface: 313.061	Negative charged surface: 78.6427	Volume: 208.75
Hydrophobic surface: 334.487	Hydrophilic surface: 57.217

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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.