MMsINC Database Search


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MMsINC code: MMs01161162

Type: Neutral
Formula: C₂₅H₂₆N₄O₂

SMILES:

O(C)c1ccccc1C(=O)N1Cc2c(nc(nc2N2CCCC2)-c2ccccc2)CC1

InChI:

InChI=1/C25H26N4O2/c1-31-22-12-6-5-11-19(22)25(30)29-16-13-21-20(17-29)24(28-14-7-8-15-28)27-23(26-21)18-9-3-2-4-10-18/h2-6,9-12H,7-8,13-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.489 kcal/mol

Physical Properties
Molecular Weight: 414.509 g/mol	logS: -5.95966	SlogP: 4.21727	Reactive groups: 0

Topological Properties
Globularity: 0.154156	Sterimol/B1: 2.22446	Sterimol/B2: 3.00873	Sterimol/B3: 7.21192
Sterimol/B4: 8.52768	Sterimol/L: 16.8948

Surface and Volume Properties
Accessible surface: 688.218	Positive charged surface: 481.893	Negative charged surface: 200.827	Volume: 407
Hydrophobic surface: 624.837	Hydrophilic surface: 63.381

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.