MMsINC Database Search


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MMsINC code: MMs03083296

Type: Neutral
Formula: C₂₁H₁₇N₃

SMILES:

[nH]1nc2c(cc(NCc3cc4Cc5c(-c4cc3)cccc5)cc2)c1

InChI:

InChI=1/C21H17N3/c1-2-4-19-15(3-1)10-16-9-14(5-7-20(16)19)12-22-18-6-8-21-17(11-18)13-23-24-21/h1-9,11,13,22H,10,12H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.846 kcal/mol

Physical Properties
Molecular Weight: 311.388 g/mol	logS: -6.12922	SlogP: 5.01257	Reactive groups: 0

Topological Properties
Globularity: 0.0581401	Sterimol/B1: 3.12743	Sterimol/B2: 3.5734	Sterimol/B3: 4.11267
Sterimol/B4: 4.82245	Sterimol/L: 19.3276

Surface and Volume Properties
Accessible surface: 580.039	Positive charged surface: 332.365	Negative charged surface: 232.521	Volume: 310.125
Hydrophobic surface: 462.126	Hydrophilic surface: 117.913

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.