MMsINC Database Search


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MMsINC code: MMs00833247

Type: Neutral
Formula: C₂₁H₁₇N₃

SMILES:

n1c(nc2c(cccc2)c1Nc1ccccc1)-c1cc(ccc1)C

InChI:

InChI=1/C21H17N3/c1-15-8-7-9-16(14-15)20-23-19-13-6-5-12-18(19)21(24-20)22-17-10-3-2-4-11-17/h2-14H,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.932 kcal/mol

Physical Properties
Molecular Weight: 311.388 g/mol	logS: -7.22558	SlogP: 5.34882	Reactive groups: 0

Topological Properties
Globularity: 0.023466	Sterimol/B1: 2.61549	Sterimol/B2: 3.04448	Sterimol/B3: 6.34342
Sterimol/B4: 7.60586	Sterimol/L: 14.312

Surface and Volume Properties
Accessible surface: 560.873	Positive charged surface: 308.828	Negative charged surface: 242.326	Volume: 313.375
Hydrophobic surface: 522.102	Hydrophilic surface: 38.771

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.