MMsINC Database Search


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MMsINC code: MMs03061605

Type: Ionized
Formula: C₁₈H₂₂N+

SMILES:

[NH2+]1CCC(Cc2ccccc2)C1Cc1ccccc1

InChI:

InChI=1/C18H21N/c1-3-7-15(8-4-1)13-17-11-12-19-18(17)14-16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/p+1/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5775 kcal/mol

Physical Properties
Molecular Weight: 252.381 g/mol	logS: -3.41877	SlogP: 2.42364	Reactive groups: 0

Topological Properties
Globularity: 0.0981037	Sterimol/B1: 3.27173	Sterimol/B2: 3.59026	Sterimol/B3: 4.16165
Sterimol/B4: 4.88781	Sterimol/L: 16.6895

Surface and Volume Properties
Accessible surface: 523.113	Positive charged surface: 351.952	Negative charged surface: 171.161	Volume: 282.5
Hydrophobic surface: 486.577	Hydrophilic surface: 36.536

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:

Parent related molecule:

MMs03061604
PUBCHEM-ZINC03732559