MMsINC Database Search


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MMsINC code: MMs03021187

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

o1c(c(nc1CNCCCC)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H22N2O/c1-2-3-14-21-15-18-22-19(16-10-6-4-7-11-16)20(23-18)17-12-8-5-9-13-17/h4-13,21H,2-3,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0774 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -5.60629	SlogP: 5.1647	Reactive groups: 0

Topological Properties
Globularity: 0.0626807	Sterimol/B1: 2.60507	Sterimol/B2: 5.02959	Sterimol/B3: 5.88781
Sterimol/B4: 6.11009	Sterimol/L: 17.3871

Surface and Volume Properties
Accessible surface: 620.438	Positive charged surface: 416.452	Negative charged surface: 203.985	Volume: 324.625
Hydrophobic surface: 546.096	Hydrophilic surface: 74.342

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03021188
PUBCHEM-ZINC03609129