MMsINC Database Search


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MMsINC code: MMs01130090

Type: Neutral
Formula: C₂₃H₂₉N₃O₂

SMILES:

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

InChI:

InChI=1/C23H29N3O2/c1-15-9-10-26-19(11-15)24-20(16-7-8-17-18(12-16)28-14-27-17)21(26)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)=396.512 kcal/mol

Physical Properties
Molecular Weight: 379.504 g/mol	logS: -6.13318	SlogP: 5.7931	Reactive groups: 0

Topological Properties
Globularity: 0.108097	Sterimol/B1: 2.55746	Sterimol/B2: 3.46297	Sterimol/B3: 4.21555
Sterimol/B4: 9.73051	Sterimol/L: 16.114

Surface and Volume Properties
Accessible surface: 617.601	Positive charged surface: 408.286	Negative charged surface: 209.315	Volume: 375.25
Hydrophobic surface: 486.931	Hydrophilic surface: 130.67

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.