MMsINC Database Search


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MMsINC code: MMs00442611

Type: Neutral
Formula: C₁₆H₂₂N₃S+

SMILES:

S(CCC[NH2+]Cc1ccccc1)c1nc(cc(n1)C)C

InChI:

InChI=1/C16H21N3S/c1-13-11-14(2)19-16(18-13)20-10-6-9-17-12-15-7-4-3-5-8-15/h3-5,7-8,11,17H,6,9-10,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5002 kcal/mol

Physical Properties
Molecular Weight: 288.439 g/mol	logS: -4.24988	SlogP: 2.60564	Reactive groups: 0

Topological Properties
Globularity: 0.0314966	Sterimol/B1: 1.969	Sterimol/B2: 3.64973	Sterimol/B3: 3.64987
Sterimol/B4: 7.07432	Sterimol/L: 19.5375

Surface and Volume Properties
Accessible surface: 604.642	Positive charged surface: 407.932	Negative charged surface: 196.711	Volume: 304
Hydrophobic surface: 510.304	Hydrophilic surface: 94.338

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

MMs00442612
ASINEX-ZINC06678423