MMsINC Database Search


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MMsINC code: MMs01176713

Type: Neutral
Formula: C₂₃H₂₀N₄O

SMILES:

O=C(N(C(C)c1ccccc1)Cc1ncccc1)c1cc2nccnc2cc1

InChI:

InChI=1/C23H20N4O/c1-17(18-7-3-2-4-8-18)27(16-20-9-5-6-12-24-20)23(28)19-10-11-21-22(15-19)26-14-13-25-21/h2-15,17H,16H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.958 kcal/mol

Physical Properties
Molecular Weight: 368.44 g/mol	logS: -3.48201	SlogP: 4.7903	Reactive groups: 0

Topological Properties
Globularity: 0.150778	Sterimol/B1: 2.3738	Sterimol/B2: 5.93039	Sterimol/B3: 6.27698
Sterimol/B4: 6.57513	Sterimol/L: 14.9491

Surface and Volume Properties
Accessible surface: 610.842	Positive charged surface: 391.755	Negative charged surface: 219.087	Volume: 362.125
Hydrophobic surface: 519.388	Hydrophilic surface: 91.454

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.