MMsINC Database Search


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MMsINC code: MMs00777922

Type: Neutral
Formula: C₂₄H₂₁N₃

SMILES:

n1c(nc2c(cccc2)c1NCCc1ccccc1)\C=C\c1ccccc1

InChI:

InChI=1/C24H21N3/c1-3-9-19(10-4-1)15-16-23-26-22-14-8-7-13-21(22)24(27-23)25-18-17-20-11-5-2-6-12-20/h1-16H,17-18H2,(H,25,26,27)/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9817 kcal/mol

Physical Properties
Molecular Weight: 351.453 g/mol	logS: -6.15061	SlogP: 5.45477	Reactive groups: 0

Topological Properties
Globularity: 0.0331001	Sterimol/B1: 2.77245	Sterimol/B2: 3.61719	Sterimol/B3: 3.61802
Sterimol/B4: 11.5499	Sterimol/L: 17.1577

Surface and Volume Properties
Accessible surface: 684.708	Positive charged surface: 383.798	Negative charged surface: 294.955	Volume: 366.5
Hydrophobic surface: 635.115	Hydrophilic surface: 49.593

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.