MMsINC Database Search


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MMsINC code: MMs00481650

Type: Neutral
Formula: C₂₅H₂₄N₄O₂

SMILES:

O=C1N(Cc2c1cccc2)C(C(=O)N1CCN(CC1)c1ncccc1)c1ccccc1

InChI:

InChI=1/C25H24N4O2/c30-24-21-11-5-4-10-20(21)18-29(24)23(19-8-2-1-3-9-19)25(31)28-16-14-27(15-17-28)22-12-6-7-13-26-22/h1-13,23H,14-18H2/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.249 kcal/mol

Physical Properties
Molecular Weight: 412.493 g/mol	logS: -4.30561	SlogP: 3.4894	Reactive groups: 0

Topological Properties
Globularity: 0.0990835	Sterimol/B1: 2.45465	Sterimol/B2: 3.4281	Sterimol/B3: 4.55111
Sterimol/B4: 8.49931	Sterimol/L: 19.7067

Surface and Volume Properties
Accessible surface: 673.572	Positive charged surface: 453.244	Negative charged surface: 220.328	Volume: 398.75
Hydrophobic surface: 611.953	Hydrophilic surface: 61.619

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.