MMsINC Database Search


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MMsINC code: MMs01424242

Type: Neutral
Formula: C₂₃H₂₀N₄O₂

SMILES:

O1c2c(OCC1CN(C)c1nc(nc3c1cccc3)-c1cccnc1)cccc2

InChI:

InChI=1/C23H20N4O2/c1-27(14-17-15-28-20-10-4-5-11-21(20)29-17)23-18-8-2-3-9-19(18)25-22(26-23)16-7-6-12-24-13-16/h2-13,17H,14-15H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.514 kcal/mol

Physical Properties
Molecular Weight: 384.439 g/mol	logS: -5.84455	SlogP: 3.968	Reactive groups: 0

Topological Properties
Globularity: 0.0445248	Sterimol/B1: 2.18833	Sterimol/B2: 4.43823	Sterimol/B3: 5.59254
Sterimol/B4: 7.61277	Sterimol/L: 18.8012

Surface and Volume Properties
Accessible surface: 644.021	Positive charged surface: 428.738	Negative charged surface: 205.561	Volume: 371.75
Hydrophobic surface: 589.282	Hydrophilic surface: 54.739

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.