MMsINC Database Search


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MMsINC code: MMs02300401

Type: Neutral
Formula: C₁₈H₂₄N+

SMILES:

[N+](C(Cc1ccccc1)(C)c1ccccc1)(C)(C)C

InChI:

InChI=1/C18H24N/c1-18(19(2,3)4,17-13-9-6-10-14-17)15-16-11-7-5-8-12-16/h5-14H,15H2,1-4H3/q+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=228.029 kcal/mol

Physical Properties
Molecular Weight: 254.397 g/mol	logS: -3.28253	SlogP: 4.16217	Reactive groups: 0

Topological Properties
Globularity: 0.163822	Sterimol/B1: 2.52272	Sterimol/B2: 3.10361	Sterimol/B3: 4.61375
Sterimol/B4: 5.69586	Sterimol/L: 14.2285

Surface and Volume Properties
Accessible surface: 463.932	Positive charged surface: 308.732	Negative charged surface: 155.2	Volume: 277.875
Hydrophobic surface: 414.633	Hydrophilic surface: 49.299

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: no related molecules available.