MMsINC Database Search


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MMsINC code: MMs00259887

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

OC(CN1CCCC1)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C19H22N2O/c22-15(13-20-11-5-6-12-20)14-21-18-9-3-1-7-16(18)17-8-2-4-10-19(17)21/h1-4,7-10,15,22H,5-6,11-14H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9346 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -3.6632	SlogP: 3.5176	Reactive groups: 0

Topological Properties
Globularity: 0.0737291	Sterimol/B1: 2.68812	Sterimol/B2: 3.66581	Sterimol/B3: 3.74934
Sterimol/B4: 9.14738	Sterimol/L: 14.8959

Surface and Volume Properties
Accessible surface: 552.389	Positive charged surface: 357.953	Negative charged surface: 183.58	Volume: 306.125
Hydrophobic surface: 522.823	Hydrophilic surface: 29.566

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

MMs00259888
ASINEX-ZINC01909578