MMsINC Database Search


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MMsINC code: MMs02613302

Type: Neutral
Formula: C₂₄H₂₀N₄O

SMILES:

O=C(N1CCc2c(C1)cccc2)c1ccc(nc1)-c1cn(nc1)-c1ccccc1

InChI:

InChI=1/C24H20N4O/c29-24(27-13-12-18-6-4-5-7-20(18)16-27)19-10-11-23(25-14-19)21-15-26-28(17-21)22-8-2-1-3-9-22/h1-11,14-15,17H,12-13,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.453 kcal/mol

Physical Properties
Molecular Weight: 380.451 g/mol	logS: -4.66774	SlogP: 4.39917	Reactive groups: 0

Topological Properties
Globularity: 0.0507074	Sterimol/B1: 3.15725	Sterimol/B2: 4.01616	Sterimol/B3: 4.03118
Sterimol/B4: 6.6906	Sterimol/L: 19.1298

Surface and Volume Properties
Accessible surface: 661.46	Positive charged surface: 381.624	Negative charged surface: 279.836	Volume: 370
Hydrophobic surface: 581.15	Hydrophilic surface: 80.31

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.