MMsINC Database Search


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MMsINC code: MMs00899399

Type: Neutral
Formula: C₂₅H₂₄N₄O₂

SMILES:

O=C1N2C=C(C=CC2=Nc2c1cccc2)C(=O)N1CCN(CC1)c1cccc(C)c1C

InChI:

InChI=1/C25H24N4O2/c1-17-6-5-9-22(18(17)2)27-12-14-28(15-13-27)24(30)19-10-11-23-26-21-8-4-3-7-20(21)25(31)29(23)16-19/h3-11,16H,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.494 kcal/mol

Physical Properties
Molecular Weight: 412.493 g/mol	logS: -5.59384	SlogP: 3.59174	Reactive groups: 0

Topological Properties
Globularity: 0.0905432	Sterimol/B1: 2.26696	Sterimol/B2: 4.36764	Sterimol/B3: 4.60524
Sterimol/B4: 7.24204	Sterimol/L: 19.7055

Surface and Volume Properties
Accessible surface: 678.68	Positive charged surface: 414.901	Negative charged surface: 263.78	Volume: 398.375
Hydrophobic surface: 583.038	Hydrophilic surface: 95.642

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.