MMsINC Database Search


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MMsINC code: MMs02021483

Type: Neutral
Formula: C₂₄H₂₃N₃O₂

SMILES:

O(C)c1cc(ccc1OC)-c1nc(Nc2cc(C)c(cc2)C)c2c(n1)cccc2

InChI:

InChI=1/C24H23N3O2/c1-15-9-11-18(13-16(15)2)25-24-19-7-5-6-8-20(19)26-23(27-24)17-10-12-21(28-3)22(14-17)29-4/h5-14H,1-4H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.214 kcal/mol

Physical Properties
Molecular Weight: 385.467 g/mol	logS: -7.80026	SlogP: 5.67444	Reactive groups: 0

Topological Properties
Globularity: 0.0288151	Sterimol/B1: 2.5936	Sterimol/B2: 3.90334	Sterimol/B3: 4.34274
Sterimol/B4: 11.1583	Sterimol/L: 16.9668

Surface and Volume Properties
Accessible surface: 672.368	Positive charged surface: 446.934	Negative charged surface: 215.761	Volume: 383
Hydrophobic surface: 614.248	Hydrophilic surface: 58.12

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.