MMsINC Database Search


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MMsINC code: MMs03681227

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(C)c1cc2c(cc1C(=O)N\N=C\c1c3c(n(c1)CC)cccc3)cccc2

InChI:

InChI=1/C23H21N3O2/c1-3-26-15-18(19-10-6-7-11-21(19)26)14-24-25-23(27)20-12-16-8-4-5-9-17(16)13-22(20)28-2/h4-15H,3H2,1-2H3,(H,25,27)/b24-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.251 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -5.97753	SlogP: 4.8533	Reactive groups: 0

Topological Properties
Globularity: 0.00877337	Sterimol/B1: 2.06989	Sterimol/B2: 3.48407	Sterimol/B3: 3.62094
Sterimol/B4: 7.88855	Sterimol/L: 19.6307

Surface and Volume Properties
Accessible surface: 660.48	Positive charged surface: 412.191	Negative charged surface: 233.212	Volume: 366.75
Hydrophobic surface: 553.659	Hydrophilic surface: 106.821

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.