MMsINC Database Search


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MMsINC code: MMs00932449

Type: Neutral
Formula: C₁₀H₂₀N+

SMILES:

[NH2+]1CCCC12CC(C)C(C2)C

InChI:

InChI=1/C10H19N/c1-8-6-10(7-9(8)2)4-3-5-11-10/h8-9,11H,3-7H2,1-2H3/p+1/t8-,9+,10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2263 kcal/mol

Physical Properties
Molecular Weight: 154.277 g/mol	logS: -1.87183	SlogP: 1.1484	Reactive groups: 0

Topological Properties
Globularity: 0.20775	Sterimol/B1: 2.57278	Sterimol/B2: 3.25252	Sterimol/B3: 3.43933
Sterimol/B4: 5.47741	Sterimol/L: 10.4174

Surface and Volume Properties
Accessible surface: 368.46	Positive charged surface: 309.977	Negative charged surface: 58.4829	Volume: 181.625
Hydrophobic surface: 291.133	Hydrophilic surface: 77.327

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

MMs00932450
CHEMDIV-ZINC04200223