MMsINC Database Search


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MMsINC code: MMs01260162

Type: Neutral
Formula: C₁₉H₂₂N₄O

SMILES:

O(C)c1ccc(N2CCN(CC2)Cn2c3c(nc2)cccc3)cc1

InChI:

InChI=1/C19H22N4O/c1-24-17-8-6-16(7-9-17)22-12-10-21(11-13-22)15-23-14-20-18-4-2-3-5-19(18)23/h2-9,14H,10-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.842 kcal/mol

Physical Properties
Molecular Weight: 322.412 g/mol	logS: -3.22295	SlogP: 3.091	Reactive groups: 0

Topological Properties
Globularity: 0.0989758	Sterimol/B1: 3.36848	Sterimol/B2: 3.55031	Sterimol/B3: 4.61319
Sterimol/B4: 5.92769	Sterimol/L: 17.5014

Surface and Volume Properties
Accessible surface: 582.197	Positive charged surface: 420.034	Negative charged surface: 162.163	Volume: 323
Hydrophobic surface: 524.579	Hydrophilic surface: 57.618

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.