MMsINC Database Search


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MMsINC code: MMs02859659

Type: Ionized
Formula: C₁₉H₂₄N₃S+

SMILES:

S1c2c(cccc2)C([NH+]2CCN(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/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.121 kcal/mol

Physical Properties
Molecular Weight: 326.488 g/mol	logS: -4.02868	SlogP: 1.94297	Reactive groups: 0

Topological Properties
Globularity: 0.121378	Sterimol/B1: 3.76596	Sterimol/B2: 3.77189	Sterimol/B3: 4.47092
Sterimol/B4: 7.71123	Sterimol/L: 15.1937

Surface and Volume Properties
Accessible surface: 563.197	Positive charged surface: 411.501	Negative charged surface: 151.696	Volume: 334
Hydrophobic surface: 459.193	Hydrophilic surface: 104.004

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02859658
PUBCHEM-ZINC02032922