MMsINC Database Search


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MMsINC code: MMs03937302

Type: Neutral
Formula: C₂₃H₂₀N₄O₂

SMILES:

O(CCC)c1ccc(cc1OC)-c1[nH]c2c(n1)cc1nc3c(nc1c2)cccc3

InChI:

InChI=1/C23H20N4O2/c1-3-10-29-21-9-8-14(11-22(21)28-2)23-26-19-12-17-18(13-20(19)27-23)25-16-7-5-4-6-15(16)24-17/h4-9,11-13H,3,10H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.279 kcal/mol

Physical Properties
Molecular Weight: 384.439 g/mol	logS: -6.23466	SlogP: 5.1237	Reactive groups: 0

Topological Properties
Globularity: 0.00383111	Sterimol/B1: 2.37931	Sterimol/B2: 2.38208	Sterimol/B3: 2.49394
Sterimol/B4: 8.06981	Sterimol/L: 22.8103

Surface and Volume Properties
Accessible surface: 687.412	Positive charged surface: 449.58	Negative charged surface: 237.832	Volume: 368.75
Hydrophobic surface: 562.008	Hydrophilic surface: 125.404

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.