MMsINC Database Search


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MMsINC code: MMs00803199

Type: Neutral
Formula: C₂₃H₂₀N₄O

SMILES:

O=C(Nc1cc(ccc1)-c1nc2c(nc1)cccc2)c1cc(N(C)C)ccc1

InChI:

InChI=1/C23H20N4O/c1-27(2)19-10-6-8-17(14-19)23(28)25-18-9-5-7-16(13-18)22-15-24-20-11-3-4-12-21(20)26-22/h3-15H,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.816 kcal/mol

Physical Properties
Molecular Weight: 368.44 g/mol	logS: -4.97666	SlogP: 4.6151	Reactive groups: 0

Topological Properties
Globularity: 0.0218242	Sterimol/B1: 3.20483	Sterimol/B2: 3.46463	Sterimol/B3: 4.28495
Sterimol/B4: 8.69691	Sterimol/L: 17.7664

Surface and Volume Properties
Accessible surface: 653.253	Positive charged surface: 420.383	Negative charged surface: 228.26	Volume: 364.75
Hydrophobic surface: 576.856	Hydrophilic surface: 76.397

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.