MMsINC Database Search


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MMsINC code: MMs02637693

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O(C)c1cc2c(c3c(nc2C)n(nc3C)Cc2ccccc2)cc1OC

InChI:

InChI=1/C21H21N3O2/c1-13-16-10-18(25-3)19(26-4)11-17(16)20-14(2)23-24(21(20)22-13)12-15-8-6-5-7-9-15/h5-11H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.92 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -5.91385	SlogP: 4.53324	Reactive groups: 0

Topological Properties
Globularity: 0.082202	Sterimol/B1: 1.99772	Sterimol/B2: 2.9641	Sterimol/B3: 4.9791
Sterimol/B4: 9.07766	Sterimol/L: 15.6972

Surface and Volume Properties
Accessible surface: 608.967	Positive charged surface: 424.819	Negative charged surface: 168.355	Volume: 344.75
Hydrophobic surface: 567.364	Hydrophilic surface: 41.603

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.