MMsINC Database Search


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MMsINC code: MMs01897868

Type: Neutral
Formula: C₁₄H₂₄N+

SMILES:

[NH+](=C\C(C)C)/C12CC3CC(C1)CC(C2)C3

InChI:

InChI=1/C14H23N/c1-10(2)9-15-14-6-11-3-12(7-14)5-13(4-11)8-14/h9-13H,3-8H2,1-2H3/p+1/b15-9+/t11-,12+,13-,14-


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1987 kcal/mol

Physical Properties
Molecular Weight: 206.353 g/mol	logS: -2.93085	SlogP: 1.7626	Reactive groups: 0

Topological Properties
Globularity: 0.171543	Sterimol/B1: 2.39946	Sterimol/B2: 3.83465	Sterimol/B3: 3.96319
Sterimol/B4: 4.912	Sterimol/L: 12.2926

Surface and Volume Properties
Accessible surface: 437.461	Positive charged surface: 364.163	Negative charged surface: 73.2976	Volume: 232
Hydrophobic surface: 389.37	Hydrophilic surface: 48.091

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01897869
IBS-ZINC04815099