MMsINC Database Search


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MMsINC code: MMs02885505

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O(CCCn1c2c(cc(OC)cc2)c2nc3c(nc12)cccc3)c1ccccc1

InChI:

InChI=1/C24H21N3O2/c1-28-18-12-13-22-19(16-18)23-24(26-21-11-6-5-10-20(21)25-23)27(22)14-7-15-29-17-8-3-2-4-9-17/h2-6,8-13,16H,7,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.31 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -6.48996	SlogP: 5.4818	Reactive groups: 0

Topological Properties
Globularity: 0.0480587	Sterimol/B1: 2.153	Sterimol/B2: 3.79622	Sterimol/B3: 3.80369
Sterimol/B4: 13.5549	Sterimol/L: 17.4683

Surface and Volume Properties
Accessible surface: 695.441	Positive charged surface: 439.401	Negative charged surface: 249.53	Volume: 372.375
Hydrophobic surface: 638.079	Hydrophilic surface: 57.362

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.