MMsINC Database Search


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MMsINC code: MMs01076476

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(CN1CCN(CC1)c1nc2c(cc1)cccc2)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C23H22N4O/c28-22(19-15-24-21-8-4-2-6-18(19)21)16-26-11-13-27(14-12-26)23-10-9-17-5-1-3-7-20(17)25-23/h1-10,15,24H,11-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.361 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -4.64797	SlogP: 3.721	Reactive groups: 0

Topological Properties
Globularity: 0.0402693	Sterimol/B1: 3.0462	Sterimol/B2: 4.21627	Sterimol/B3: 4.61377
Sterimol/B4: 4.98967	Sterimol/L: 20.76

Surface and Volume Properties
Accessible surface: 651.339	Positive charged surface: 405.973	Negative charged surface: 234.427	Volume: 363.875
Hydrophobic surface: 556.045	Hydrophilic surface: 95.294

Pharmacophoric Properties
Hydrogen bond donors: 1	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.