MMsINC Database Search


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MMsINC code: MMs00244633

Type: Neutral
Formula: C₂₅H₂₆N₄O₂

SMILES:

O(CC(=O)N1CCCN(CC1)c1nc2cc(C)c(cc2cc1C#N)C)c1ccccc1

InChI:

InChI=1/C25H26N4O2/c1-18-13-20-15-21(16-26)25(27-23(20)14-19(18)2)29-10-6-9-28(11-12-29)24(30)17-31-22-7-4-3-5-8-22/h3-5,7-8,13-15H,6,9-12,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.92 kcal/mol

Physical Properties
Molecular Weight: 414.509 g/mol	logS: -5.77277	SlogP: 3.84102	Reactive groups: 0

Topological Properties
Globularity: 0.0921947	Sterimol/B1: 3.88311	Sterimol/B2: 4.08626	Sterimol/B3: 4.16056
Sterimol/B4: 8.61335	Sterimol/L: 17.6528

Surface and Volume Properties
Accessible surface: 708.58	Positive charged surface: 439.66	Negative charged surface: 264.08	Volume: 410.125
Hydrophobic surface: 587.72	Hydrophilic surface: 120.86

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.