MMsINC Database Search


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MMsINC code: MMs02696933

Type: Neutral
Formula: C₂₁H₁₉N₃

SMILES:

n1c2c(n(Cc3ccccc3)c1Nc1ccccc1C)cccc2

InChI:

InChI=1/C21H19N3/c1-16-9-5-6-12-18(16)22-21-23-19-13-7-8-14-20(19)24(21)15-17-10-3-2-4-11-17/h2-14H,15H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6873 kcal/mol

Physical Properties
Molecular Weight: 313.404 g/mol	logS: -5.84902	SlogP: 5.40302	Reactive groups: 0

Topological Properties
Globularity: 0.122889	Sterimol/B1: 2.37158	Sterimol/B2: 4.18549	Sterimol/B3: 5.09469
Sterimol/B4: 7.96132	Sterimol/L: 13.7091

Surface and Volume Properties
Accessible surface: 563.18	Positive charged surface: 316.626	Negative charged surface: 246.554	Volume: 322.25
Hydrophobic surface: 532.577	Hydrophilic surface: 30.603

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