MMsINC Database Search


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MMsINC code: MMs01855252

Type: Neutral
Formula: C₂₃H₂₄N₄O₃

SMILES:

O(C)c1cc2CCN(Cc2cc1OC)c1ncnc2c1[nH]c1c2cc(OCC)cc1

InChI:

InChI=1/C23H24N4O3/c1-4-30-16-5-6-18-17(11-16)21-22(26-18)23(25-13-24-21)27-8-7-14-9-19(28-2)20(29-3)10-15(14)12-27/h5-6,9-11,13,26H,4,7-8,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.926 kcal/mol

Physical Properties
Molecular Weight: 404.47 g/mol	logS: -5.06191	SlogP: 4.35607	Reactive groups: 0

Topological Properties
Globularity: 0.0288255	Sterimol/B1: 3.30264	Sterimol/B2: 3.78009	Sterimol/B3: 5.34178
Sterimol/B4: 7.58677	Sterimol/L: 21.1252

Surface and Volume Properties
Accessible surface: 697.011	Positive charged surface: 526.674	Negative charged surface: 164.395	Volume: 386
Hydrophobic surface: 562.058	Hydrophilic surface: 134.953

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.