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MMsINC code: MMs01206033

Type: Neutral
Formula: C₂₅H₂₈N₄O

SMILES:

O=C(NC1CC1)CCN(CCc1ccccc1)c1nc(nc2c1cccc2)C1CC1

InChI:

InChI=1/C25H28N4O/c30-23(26-20-12-13-20)15-17-29(16-14-18-6-2-1-3-7-18)25-21-8-4-5-9-22(21)27-24(28-25)19-10-11-19/h1-9,19-20H,10-17H2,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.856 kcal/mol

Physical Properties
Molecular Weight: 400.526 g/mol	logS: -5.10312	SlogP: 4.22497	Reactive groups: 0

Topological Properties
Globularity: 0.229423	Sterimol/B1: 3.21912	Sterimol/B2: 3.98393	Sterimol/B3: 7.04188
Sterimol/B4: 10.1255	Sterimol/L: 17.7448

Surface and Volume Properties
Accessible surface: 744.027	Positive charged surface: 474.082	Negative charged surface: 269.67	Volume: 414.375
Hydrophobic surface: 588.073	Hydrophilic surface: 155.954

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.