MMsINC Database Search


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MMsINC code: MMs01029389

Type: Neutral
Formula: C₂₅H₂₄N₄O₂

SMILES:

O=C1N(N=C(c2c1cccc2)Cc1cccnc1)CC(=O)N(C)c1cc(ccc1C)C

InChI:

InChI=1/C25H24N4O2/c1-17-10-11-18(2)23(13-17)28(3)24(30)16-29-25(31)21-9-5-4-8-20(21)22(27-29)14-19-7-6-12-26-15-19/h4-13,15H,14,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.847 kcal/mol

Physical Properties
Molecular Weight: 412.493 g/mol	logS: -5.18152	SlogP: 3.76401	Reactive groups: 0

Topological Properties
Globularity: 0.1315	Sterimol/B1: 2.63046	Sterimol/B2: 4.13228	Sterimol/B3: 5.7945
Sterimol/B4: 9.63578	Sterimol/L: 15.9465

Surface and Volume Properties
Accessible surface: 683.046	Positive charged surface: 452.016	Negative charged surface: 231.03	Volume: 405.5
Hydrophobic surface: 609.012	Hydrophilic surface: 74.034

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.