MMsINC Database Search


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MMsINC code: MMs03005344

Type: Neutral
Formula: C₁₈H₂₄NO+

SMILES:

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

InChI:

InChI=1/C18H24NO/c1-15(20)14-19(2,3)18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18,20H,14H2,1-3H3/q+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=203.674 kcal/mol

Physical Properties
Molecular Weight: 270.396 g/mol	logS: -3.01852	SlogP: 3.3287	Reactive groups: 0

Topological Properties
Globularity: 0.218415	Sterimol/B1: 3.31851	Sterimol/B2: 3.7142	Sterimol/B3: 4.49554
Sterimol/B4: 7.2624	Sterimol/L: 13.4059

Surface and Volume Properties
Accessible surface: 502.679	Positive charged surface: 334.363	Negative charged surface: 168.317	Volume: 286.5
Hydrophobic surface: 423.165	Hydrophilic surface: 79.514

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.