MMsINC Database Search


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MMsINC code: MMs02242492

Type: Ionized
Formula: C₁₈H₂₄NO+

SMILES:

O(CC[NH+](C)C)c1ccccc1C(C)c1ccccc1

InChI:

InChI=1/C18H23NO/c1-15(16-9-5-4-6-10-16)17-11-7-8-12-18(17)20-14-13-19(2)3/h4-12,15H,13-14H2,1-3H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2178 kcal/mol

Physical Properties
Molecular Weight: 270.396 g/mol	logS: -3.62691	SlogP: 2.3617	Reactive groups: 0

Topological Properties
Globularity: 0.207343	Sterimol/B1: 2.00262	Sterimol/B2: 4.87917	Sterimol/B3: 6.1103
Sterimol/B4: 6.68295	Sterimol/L: 13.2414

Surface and Volume Properties
Accessible surface: 548.719	Positive charged surface: 394.77	Negative charged surface: 153.95	Volume: 306
Hydrophobic surface: 486.763	Hydrophilic surface: 61.956

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02242491
NCID-ZINC01586332