MMsINC Database Search


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MMsINC code: MMs00956038

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(C)c1ccc(cc1)-c1nc2n(C=CC(=C2)C)c1NC(=O)c1ccccc1C

InChI:

InChI=1/C23H21N3O2/c1-15-12-13-26-20(14-15)24-21(17-8-10-18(28-3)11-9-17)22(26)25-23(27)19-7-5-4-6-16(19)2/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)=138.271 kcal/mol

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

Topological Properties
Globularity: 0.0513579	Sterimol/B1: 3.28966	Sterimol/B2: 3.42445	Sterimol/B3: 4.43018
Sterimol/B4: 9.50371	Sterimol/L: 16.9037

Surface and Volume Properties
Accessible surface: 641.995	Positive charged surface: 394.473	Negative charged surface: 247.522	Volume: 365.5
Hydrophobic surface: 602.358	Hydrophilic surface: 39.637

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.