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MMsINC code: MMs03025443

Type: Neutral
Formula: C₁₉H₂₁N₃S

SMILES:

S1c2c(cc(N)cc2)C(N2CCN(CC2)C)=Cc2c1cccc2

InChI:

InChI=1/C19H21N3S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,12-13H,8-11,20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=215.974 kcal/mol

Physical Properties
Molecular Weight: 323.464 g/mol	logS: -4.56297	SlogP: 3.4789	Reactive groups: 0

Topological Properties
Globularity: 0.113907	Sterimol/B1: 3.80306	Sterimol/B2: 3.86481	Sterimol/B3: 4.21568
Sterimol/B4: 7.67353	Sterimol/L: 14.7036

Surface and Volume Properties
Accessible surface: 560.133	Positive charged surface: 398.211	Negative charged surface: 161.922	Volume: 318.125
Hydrophobic surface: 457.605	Hydrophilic surface: 102.528

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

MMs03025444
PUBCHEM-ZINC03624640