MMsINC Database Search


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MMsINC code: MMs02734853

Type: Neutral
Formula: C₂₅H₃₀N₄O₂

SMILES:

O=C(Nc1n(nc(C)c1-c1ccccc1)-c1ccccc1C)CN(C(=O)C)CC(C)C

InChI:

InChI=1/C25H30N4O2/c1-17(2)15-28(20(5)30)16-23(31)26-25-24(21-12-7-6-8-13-21)19(4)27-29(25)22-14-10-9-11-18(22)3/h6-14,17H,15-16H2,1-5H3,(H,26,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.604 kcal/mol

Physical Properties
Molecular Weight: 418.541 g/mol	logS: -5.75707	SlogP: 4.59914	Reactive groups: 0

Topological Properties
Globularity: 0.155788	Sterimol/B1: 2.55669	Sterimol/B2: 3.91864	Sterimol/B3: 5.04367
Sterimol/B4: 9.71814	Sterimol/L: 15.5957

Surface and Volume Properties
Accessible surface: 693.387	Positive charged surface: 431.331	Negative charged surface: 262.056	Volume: 423.75
Hydrophobic surface: 601.223	Hydrophilic surface: 92.164

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.