MMsINC Database Search


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MMsINC code: MMs00956075

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(C)c1ccc(cc1)-c1nc2n(C=CC(=C2)C)c1NC(=O)c1cc(ccc1)C

InChI:

InChI=1/C23H21N3O2/c1-15-5-4-6-18(13-15)23(27)25-22-21(17-7-9-19(28-3)10-8-17)24-20-14-16(2)11-12-26(20)22/h4-14H,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.288 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -6.14685	SlogP: 5.00702	Reactive groups: 0

Topological Properties
Globularity: 0.0410143	Sterimol/B1: 2.33352	Sterimol/B2: 2.51309	Sterimol/B3: 3.85383
Sterimol/B4: 12.4732	Sterimol/L: 16.5302

Surface and Volume Properties
Accessible surface: 652.852	Positive charged surface: 397.864	Negative charged surface: 254.988	Volume: 367.875
Hydrophobic surface: 609.327	Hydrophilic surface: 43.525

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.