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PUBCHEM-ZINC06380499

MMsINC code: MMs03694443

Type: Neutral
Formula: C₁₀H₁₄IN

SMILES:

Ic1cc(ccc1)CNCCC

InChI:

InChI=1/C10H14IN/c1-2-6-12-8-9-4-3-5-10(11)7-9/h3-5,7,12H,2,6,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.9892 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 275.133 g/mol	logS: -2.64588	SlogP: 3.0572	Reactive groups: 0

Topological Properties
Globularity: 0.0674151	Sterimol/B1: 2.67653	Sterimol/B2: 3.45923	Sterimol/B3: 3.79721
Sterimol/B4: 5.20404	Sterimol/L: 13.6514

Surface and Volume Properties
Accessible surface: 438.385	Positive charged surface: 242.101	Negative charged surface: 196.284	Volume: 207.375
Hydrophobic surface: 394.113	Hydrophilic surface: 44.272

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

MMs03694444
PUBCHEM-ZINC06380499