MMsINC Database Search


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MMsINC code: MMs02338248

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

O(Cc1ccccc1)c1c2[nH]cc(c2ccc1)CCN(C)C

InChI:

InChI=1/C19H22N2O/c1-21(2)12-11-16-13-20-19-17(16)9-6-10-18(19)22-14-15-7-4-3-5-8-15/h3-10,13,20H,11-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2714 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -3.42598	SlogP: 4.11737	Reactive groups: 0

Topological Properties
Globularity: 0.0535161	Sterimol/B1: 3.04648	Sterimol/B2: 4.0544	Sterimol/B3: 4.33508
Sterimol/B4: 4.89836	Sterimol/L: 18.6121

Surface and Volume Properties
Accessible surface: 587.969	Positive charged surface: 410.709	Negative charged surface: 172.318	Volume: 311
Hydrophobic surface: 534.049	Hydrophilic surface: 53.92

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02338249
NCID-ZINC01711137