MMsINC Database Search


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MMsINC code: MMs02864024

Type: Neutral
Formula: C₁₁H₁₇N

SMILES:

NCC(CC)(C)c1ccccc1

InChI:

InChI=1/C11H17N/c1-3-11(2,9-12)10-7-5-4-6-8-10/h4-8H,3,9,12H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0493 kcal/mol

Physical Properties
Molecular Weight: 163.264 g/mol	logS: -2.03003	SlogP: 2.313	Reactive groups: 0

Topological Properties
Globularity: 0.238987	Sterimol/B1: 2.467	Sterimol/B2: 3.03015	Sterimol/B3: 3.96982
Sterimol/B4: 5.98511	Sterimol/L: 10.8737

Surface and Volume Properties
Accessible surface: 373.295	Positive charged surface: 254.493	Negative charged surface: 118.802	Volume: 187.375
Hydrophobic surface: 287.184	Hydrophilic surface: 86.111

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02864025
PUBCHEM-ZINC02043369