MMsINC Database Search


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MMsINC code: MMs00815098

Type: Neutral
Formula: C₁₈H₃₀N+

SMILES:

[NH+]1(Cc2ccccc2)C(CCCC1CCC)CCC

InChI:

InChI=1/C18H29N/c1-3-9-17-13-8-14-18(10-4-2)19(17)15-16-11-6-5-7-12-16/h5-7,11-12,17-18H,3-4,8-10,13-15H2,1-2H3/p+1/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0221 kcal/mol

Physical Properties
Molecular Weight: 260.445 g/mol	logS: -4.07449	SlogP: 3.8592	Reactive groups: 0

Topological Properties
Globularity: 0.168019	Sterimol/B1: 2.56319	Sterimol/B2: 3.76944	Sterimol/B3: 5.08228
Sterimol/B4: 7.65966	Sterimol/L: 14.9407

Surface and Volume Properties
Accessible surface: 538.585	Positive charged surface: 395.148	Negative charged surface: 143.437	Volume: 311.5
Hydrophobic surface: 483.921	Hydrophilic surface: 54.664

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00815099
CHEMBRIDGE-ZINC04955776