MMsINC Database Search


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MMsINC code: MMs02859656

Type: Neutral
Formula: C₁₉H₂₃N₃S

SMILES:

S1c2c(cccc2)C(N2CCN(CC2)C)Cc2cc(N)ccc12

InChI:

InChI=1/C19H23N3S/c1-21-8-10-22(11-9-21)17-13-14-12-15(20)6-7-18(14)23-19-5-3-2-4-16(17)19/h2-7,12,17H,8-11,13,20H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.163 kcal/mol

Physical Properties
Molecular Weight: 325.48 g/mol	logS: -4.05307	SlogP: 3.36007	Reactive groups: 0

Topological Properties
Globularity: 0.103445	Sterimol/B1: 3.39012	Sterimol/B2: 3.68533	Sterimol/B3: 3.925
Sterimol/B4: 8.59	Sterimol/L: 14.6737

Surface and Volume Properties
Accessible surface: 555.082	Positive charged surface: 395.819	Negative charged surface: 159.262	Volume: 322.25
Hydrophobic surface: 460.38	Hydrophilic surface: 94.702

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02859657
PUBCHEM-ZINC02032921