MMsINC Database Search


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MMsINC code: MMs00693072

Type: Neutral
Formula: C₁₁H₁₈N+

SMILES:

[NH2+]1C(CC=CC1CC=C)CC=C

InChI:

InChI=1/C11H17N/c1-3-6-10-8-5-9-11(12-10)7-4-2/h3-5,8,10-12H,1-2,6-7,9H2/p+1/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5656 kcal/mol

Physical Properties
Molecular Weight: 164.272 g/mol	logS: -1.25287	SlogP: 1.3991	Reactive groups: 0

Topological Properties
Globularity: 0.149028	Sterimol/B1: 2.47703	Sterimol/B2: 2.97932	Sterimol/B3: 3.9073
Sterimol/B4: 7.27443	Sterimol/L: 10.5355

Surface and Volume Properties
Accessible surface: 410.887	Positive charged surface: 280.011	Negative charged surface: 130.876	Volume: 199.5
Hydrophobic surface: 285.928	Hydrophilic surface: 124.959

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

MMs00693073
CHEMBRIDGE-ZINC01233441