MMsINC Database Search


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MMsINC code: MMs01666696

Type: Neutral
Formula: C₂₄H₂₆N₄O₃

SMILES:

O1CCN(CC1)c1cc(N2CCOCC2)ccc1NC(=O)c1nc2c(cc1)cccc2

InChI:

InChI=1/C24H26N4O3/c29-24(22-7-5-18-3-1-2-4-20(18)25-22)26-21-8-6-19(27-9-13-30-14-10-27)17-23(21)28-11-15-31-16-12-28/h1-8,17H,9-16H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=252.657 kcal/mol

Physical Properties
Molecular Weight: 418.497 g/mol	logS: -4.53411	SlogP: 3.1603	Reactive groups: 0

Topological Properties
Globularity: 0.0467093	Sterimol/B1: 2.71562	Sterimol/B2: 4.74036	Sterimol/B3: 4.76272
Sterimol/B4: 6.68991	Sterimol/L: 19.314

Surface and Volume Properties
Accessible surface: 696.294	Positive charged surface: 503.292	Negative charged surface: 187.261	Volume: 400.875
Hydrophobic surface: 595.693	Hydrophilic surface: 100.601

Pharmacophoric Properties
Hydrogen bond donors: 1	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.