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OAKWOOD-ZINC04716427

MMsINC code: MMs02553316

Type: Neutral
Formula: C₁₀H₁₆N₂

SMILES:

n1ccc(cc1N)CCCCC

InChI:

InChI=1/C10H16N2/c1-2-3-4-5-9-6-7-12-10(11)8-9/h6-8H,2-5H2,1H3,(H2,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.0811 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 164.252 g/mol	logS: -2.69368	SlogP: 2.39647	Reactive groups: 0

Topological Properties
Globularity: 0.0620193	Sterimol/B1: 2.74834	Sterimol/B2: 3.38843	Sterimol/B3: 3.57146
Sterimol/B4: 4.44138	Sterimol/L: 13.4773

Surface and Volume Properties
Accessible surface: 407.647	Positive charged surface: 310.617	Negative charged surface: 97.0299	Volume: 186.375
Hydrophobic surface: 293.144	Hydrophilic surface: 114.503

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

MMs02553317
OAKWOOD-ZINC04716427