MMsINC Database Search


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MMsINC code: MMs02887244

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O(CC)c1ccc(cc1OC)Cn1c2c(c3nc4c(nc13)cccc4)cccc2C

InChI:

InChI=1/C25H23N3O2/c1-4-30-21-13-12-17(14-22(21)29-3)15-28-24-16(2)8-7-9-18(24)23-25(28)27-20-11-6-5-10-19(20)26-23/h5-14H,4,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.704 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -6.74943	SlogP: 5.76812	Reactive groups: 0

Topological Properties
Globularity: 0.120563	Sterimol/B1: 2.38612	Sterimol/B2: 4.66523	Sterimol/B3: 5.7308
Sterimol/B4: 8.70462	Sterimol/L: 16.5192

Surface and Volume Properties
Accessible surface: 656.957	Positive charged surface: 418.753	Negative charged surface: 231.688	Volume: 389.5
Hydrophobic surface: 573.072	Hydrophilic surface: 83.885

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.