MMsINC Database Search


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MMsINC code: MMs01155612

Type: Neutral
Formula: C₂₃H₂₉N₃O₂

SMILES:

O1c2cc(ccc2OC1)-c1nc2n(C=C(C=C2)C)c1NC(CC(C)(C)C)(C)C

InChI:

InChI=1/C23H29N3O2/c1-15-7-10-19-24-20(16-8-9-17-18(11-16)28-14-27-17)21(26(19)12-15)25-23(5,6)13-22(2,3)4/h7-12,25H,13-14H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=393.698 kcal/mol

Physical Properties
Molecular Weight: 379.504 g/mol	logS: -5.81973	SlogP: 5.7931	Reactive groups: 0

Topological Properties
Globularity: 0.102612	Sterimol/B1: 3.55991	Sterimol/B2: 4.08302	Sterimol/B3: 4.74984
Sterimol/B4: 8.27271	Sterimol/L: 16.3809

Surface and Volume Properties
Accessible surface: 603.935	Positive charged surface: 394.042	Negative charged surface: 209.893	Volume: 375.25
Hydrophobic surface: 472.954	Hydrophilic surface: 130.981

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.