MMsINC Database Search


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MMsINC code: MMs00761929

Type: Neutral
Formula: C₂₄H₂₁N₃

SMILES:

[nH]1c2c(cccc2)c(C(c2c3c([nH]c2C)cccc3)c2ncccc2)c1C

InChI:

InChI=1/C24H21N3/c1-15-22(17-9-3-5-11-19(17)26-15)24(21-13-7-8-14-25-21)23-16(2)27-20-12-6-4-10-18(20)23/h3-14,24,26-27H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.188 kcal/mol

Physical Properties
Molecular Weight: 351.453 g/mol	logS: -4.93163	SlogP: 5.84124	Reactive groups: 0

Topological Properties
Globularity: 0.430396	Sterimol/B1: 2.13225	Sterimol/B2: 2.91941	Sterimol/B3: 8.24741
Sterimol/B4: 8.42777	Sterimol/L: 12.6862

Surface and Volume Properties
Accessible surface: 575.018	Positive charged surface: 361.858	Negative charged surface: 208.603	Volume: 352.5
Hydrophobic surface: 515.966	Hydrophilic surface: 59.052

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.