MMsINC Database Search


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MMsINC code: MMs03005345

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.379 kcal/mol

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

Topological Properties
Globularity: 0.19764	Sterimol/B1: 3.59273	Sterimol/B2: 3.74523	Sterimol/B3: 3.87614
Sterimol/B4: 7.33806	Sterimol/L: 13.3235

Surface and Volume Properties
Accessible surface: 499.816	Positive charged surface: 331.834	Negative charged surface: 167.982	Volume: 288
Hydrophobic surface: 421.401	Hydrophilic surface: 78.415

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.