MMsINC Database Search


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MMsINC code: MMs03153920

Type: Neutral
Formula: C₁₈H₁₉N₃

SMILES:

n1cc(n(C)c1NCc1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C18H19N3/c1-14-8-10-16(11-9-14)17-13-20-18(21(17)2)19-12-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6451 kcal/mol

Physical Properties
Molecular Weight: 277.371 g/mol	logS: -4.91831	SlogP: 4.63322	Reactive groups: 0

Topological Properties
Globularity: 0.0358227	Sterimol/B1: 3.0938	Sterimol/B2: 3.63705	Sterimol/B3: 3.75588
Sterimol/B4: 5.10683	Sterimol/L: 18.3971

Surface and Volume Properties
Accessible surface: 554.919	Positive charged surface: 365.059	Negative charged surface: 189.861	Volume: 293.125
Hydrophobic surface: 514.066	Hydrophilic surface: 40.853

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.