MMsINC Database Search


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MMsINC code: MMs00788308

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

O=C(Nc1cc(ccc1)-c1nc2n(c1)C=CC=C2)C(CC)c1ccccc1

InChI:

InChI=1/C23H21N3O/c1-2-20(17-9-4-3-5-10-17)23(27)24-19-12-8-11-18(15-19)21-16-26-14-7-6-13-22(26)25-21/h3-16,20H,2H2,1H3,(H,24,27)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5847 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -5.75935	SlogP: 5.1799	Reactive groups: 0

Topological Properties
Globularity: 0.080534	Sterimol/B1: 2.12341	Sterimol/B2: 5.08645	Sterimol/B3: 5.5084
Sterimol/B4: 7.19284	Sterimol/L: 18.3074

Surface and Volume Properties
Accessible surface: 650.097	Positive charged surface: 376.849	Negative charged surface: 273.249	Volume: 357.75
Hydrophobic surface: 572.753	Hydrophilic surface: 77.344

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.