MMsINC Database Search


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MMsINC code: MMs03860418

Type: Neutral
Formula: C₁₈H₂₃NO

SMILES:

O(Cc1ccccc1)C(Cc1ccccc1)CN(C)C

InChI:

InChI=1/C18H23NO/c1-19(2)14-18(13-16-9-5-3-6-10-16)20-15-17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7054 kcal/mol

Physical Properties
Molecular Weight: 269.388 g/mol	logS: -3.22834	SlogP: 3.64247	Reactive groups: 0

Topological Properties
Globularity: 0.14991	Sterimol/B1: 2.57313	Sterimol/B2: 3.21133	Sterimol/B3: 4.02611
Sterimol/B4: 9.67144	Sterimol/L: 13.0328

Surface and Volume Properties
Accessible surface: 534.384	Positive charged surface: 370.163	Negative charged surface: 164.22	Volume: 298.125
Hydrophobic surface: 529.641	Hydrophilic surface: 4.7430000000001

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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

MMs03860419
PUBCHEM-ZINC06792002