MMsINC Database Search


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MMsINC code: MMs02400045

Type: Neutral
Formula: C₁₉H₂₃NO

SMILES:

OC1CN(CCCC1(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C19H23NO/c1-20-14-8-13-19(18(21)15-20,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18,21H,8,13-15H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.091 kcal/mol

Physical Properties
Molecular Weight: 281.399 g/mol	logS: -3.18466	SlogP: 3.0592	Reactive groups: 0

Topological Properties
Globularity: 0.296421	Sterimol/B1: 2.97437	Sterimol/B2: 3.43182	Sterimol/B3: 5.18728
Sterimol/B4: 6.80441	Sterimol/L: 13.0639

Surface and Volume Properties
Accessible surface: 496.201	Positive charged surface: 353.631	Negative charged surface: 142.57	Volume: 292
Hydrophobic surface: 458.982	Hydrophilic surface: 37.219

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02400046
NCID-ZINC04747926