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MMsINC code: MMs03212624

Type: Neutral
Formula: C₁₉H₂₁N₃

SMILES:

N(CCCN1c2cc(ccc2CCc2c1cccc2)C#N)C

InChI:

InChI=1/C19H21N3/c1-21-11-4-12-22-18-6-3-2-5-16(18)9-10-17-8-7-15(14-20)13-19(17)22/h2-3,5-8,13,21H,4,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2183 kcal/mol

Physical Properties
Molecular Weight: 291.398 g/mol	logS: -3.67469	SlogP: 3.40442	Reactive groups: 0

Topological Properties
Globularity: 0.269873	Sterimol/B1: 3.69525	Sterimol/B2: 5.0521	Sterimol/B3: 6.34959
Sterimol/B4: 7.45209	Sterimol/L: 13.0823

Surface and Volume Properties
Accessible surface: 559.719	Positive charged surface: 383.444	Negative charged surface: 176.275	Volume: 305.5
Hydrophobic surface: 451.145	Hydrophilic surface: 108.574

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03212625
PUBCHEM-ZINC05140933