MMsINC Database Search


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MMsINC code: MMs01010690

Type: Neutral
Formula: C₁₉H₂₁N₃

SMILES:

[nH]1ncc(CNc2cc(cc(c2)C)C)c1-c1ccc(cc1)C

InChI:

InChI=1/C19H21N3/c1-13-4-6-16(7-5-13)19-17(12-21-22-19)11-20-18-9-14(2)8-15(3)10-18/h4-10,12,20H,11H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0884 kcal/mol

Physical Properties
Molecular Weight: 291.398 g/mol	logS: -5.20222	SlogP: 4.88046	Reactive groups: 0

Topological Properties
Globularity: 0.185808	Sterimol/B1: 2.00781	Sterimol/B2: 4.51102	Sterimol/B3: 4.77259
Sterimol/B4: 9.89909	Sterimol/L: 13.2949

Surface and Volume Properties
Accessible surface: 570.728	Positive charged surface: 363.153	Negative charged surface: 207.575	Volume: 308.375
Hydrophobic surface: 494.12	Hydrophilic surface: 76.608

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.