MMsINC Database Search


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MMsINC code: MMs02175453

Type: Neutral
Formula: C₁₂H₁₇IN₂

SMILES:

Ic1ccc(cc1)CN1CCN(CC1)C

InChI:

InChI=1/C12H17IN2/c1-14-6-8-15(9-7-14)10-11-2-4-12(13)5-3-11/h2-5H,6-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3511 kcal/mol

Physical Properties
Molecular Weight: 316.186 g/mol	logS: -2.29458	SlogP: 2.305	Reactive groups: 0

Topological Properties
Globularity: 0.119186	Sterimol/B1: 2.98712	Sterimol/B2: 3.04518	Sterimol/B3: 3.92555
Sterimol/B4: 5.09211	Sterimol/L: 14.9229

Surface and Volume Properties
Accessible surface: 464.036	Positive charged surface: 304.441	Negative charged surface: 159.596	Volume: 243.125
Hydrophobic surface: 454.122	Hydrophilic surface: 9.914

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02175455
MAYBRIDGE-ZINC05177712