MMsINC Database Search


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MMsINC code: MMs02302127

Type: Neutral
Formula: C₁₈H₂₄N+

SMILES:

[NH+](C(Cc1ccccc1)c1ccccc1)(CC)CC

InChI:

InChI=1/C18H23N/c1-3-19(4-2)18(17-13-9-6-10-14-17)15-16-11-7-5-8-12-16/h5-14,18H,3-4,15H2,1-2H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6772 kcal/mol

Physical Properties
Molecular Weight: 254.397 g/mol	logS: -3.71573	SlogP: 2.99057	Reactive groups: 0

Topological Properties
Globularity: 0.28223	Sterimol/B1: 2.34686	Sterimol/B2: 2.94011	Sterimol/B3: 5.33557
Sterimol/B4: 6.72087	Sterimol/L: 14.4782

Surface and Volume Properties
Accessible surface: 497.991	Positive charged surface: 325.738	Negative charged surface: 172.253	Volume: 296.25
Hydrophobic surface: 451.665	Hydrophilic surface: 46.326

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs02302128
NCID-ZINC01666006