MMsINC Database Search


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MMsINC code: MMs00924355

Type: Neutral
Formula: C₂₅H₂₄N₄O₂

SMILES:

O=C1N(Cc2c1c(ccc2)C(=O)N1CCN(CC1)c1ccccc1)Cc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.327 kcal/mol

Physical Properties
Molecular Weight: 412.493 g/mol	logS: -3.96791	SlogP: 3.7328	Reactive groups: 0

Topological Properties
Globularity: 0.10351	Sterimol/B1: 2.8306	Sterimol/B2: 3.252	Sterimol/B3: 6.03272
Sterimol/B4: 8.24371	Sterimol/L: 19.1986

Surface and Volume Properties
Accessible surface: 684.966	Positive charged surface: 469.217	Negative charged surface: 215.749	Volume: 400.75
Hydrophobic surface: 597.138	Hydrophilic surface: 87.828

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.