MMsINC Database Search


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MMsINC code: MMs03021167

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

o1c(c(nc1CCNC(C)C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H22N2O/c1-15(2)21-14-13-18-22-19(16-9-5-3-6-10-16)20(23-18)17-11-7-4-8-12-17/h3-12,15,21H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3641 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -5.27798	SlogP: 4.54907	Reactive groups: 0

Topological Properties
Globularity: 0.0597839	Sterimol/B1: 3.52613	Sterimol/B2: 3.95909	Sterimol/B3: 5.19682
Sterimol/B4: 6.82913	Sterimol/L: 15.9557

Surface and Volume Properties
Accessible surface: 609.164	Positive charged surface: 401.251	Negative charged surface: 207.913	Volume: 324.375
Hydrophobic surface: 529.888	Hydrophilic surface: 79.276

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

MMs03021168
PUBCHEM-ZINC03609088