MMsINC Database Search


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MMsINC code: MMs02613716

Type: Neutral
Formula: C₂₁H₁₉N₃

SMILES:

n1c2c(cccc2)c(cc1)-c1cn(nc1)-c1ccc(cc1)C(C)C

InChI:

InChI=1/C21H19N3/c1-15(2)16-7-9-18(10-8-16)24-14-17(13-23-24)19-11-12-22-21-6-4-3-5-20(19)21/h3-15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5035 kcal/mol

Physical Properties
Molecular Weight: 313.404 g/mol	logS: -6.05807	SlogP: 5.2109	Reactive groups: 0

Topological Properties
Globularity: 0.0460956	Sterimol/B1: 1.99565	Sterimol/B2: 4.14575	Sterimol/B3: 5.22411
Sterimol/B4: 5.68756	Sterimol/L: 18.0059

Surface and Volume Properties
Accessible surface: 584.531	Positive charged surface: 351.285	Negative charged surface: 228.566	Volume: 322.75
Hydrophobic surface: 496.367	Hydrophilic surface: 88.164

Pharmacophoric Properties
Hydrogen bond donors: 0	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.