MMsINC Database Search


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MMsINC code: MMs02242491

Type: Neutral
Formula: C₁₈H₂₃NO

SMILES:

O(CCN(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/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6516 kcal/mol

Physical Properties
Molecular Weight: 269.388 g/mol	logS: -3.6513	SlogP: 3.7788	Reactive groups: 0

Topological Properties
Globularity: 0.181393	Sterimol/B1: 2.09607	Sterimol/B2: 5.61745	Sterimol/B3: 5.83707
Sterimol/B4: 5.83717	Sterimol/L: 13.1239

Surface and Volume Properties
Accessible surface: 533.665	Positive charged surface: 385.685	Negative charged surface: 147.98	Volume: 295.5
Hydrophobic surface: 514.209	Hydrophilic surface: 19.456

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

MMs02242492
NCID-ZINC01586332