MMsINC Database Search


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MMsINC code: MMs01147674

Type: Neutral
Formula: C₂₅H₂₆N₄O₂

SMILES:

O(C)c1ccc(cc1)C(=O)N1Cc2c(nc(nc2N2CCCC2)-c2ccccc2)CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.5 kcal/mol

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

Topological Properties
Globularity: 0.127154	Sterimol/B1: 2.31665	Sterimol/B2: 4.75775	Sterimol/B3: 6.49821
Sterimol/B4: 7.23714	Sterimol/L: 18.3011

Surface and Volume Properties
Accessible surface: 691.092	Positive charged surface: 477.944	Negative charged surface: 207.578	Volume: 406.875
Hydrophobic surface: 619.53	Hydrophilic surface: 71.562

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.