MMsINC Database Search


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MMsINC code: MMs02884542

Type: Neutral
Formula: C₁₃H₂₁N

SMILES:

NC(CCc1ccccc1)CC(C)C

InChI:

InChI=1/C13H21N/c1-11(2)10-13(14)9-8-12-6-4-3-5-7-12/h3-7,11,13H,8-10,14H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5862 kcal/mol

Physical Properties
Molecular Weight: 191.318 g/mol	logS: -2.87246	SlogP: 2.99257	Reactive groups: 0

Topological Properties
Globularity: 0.0804929	Sterimol/B1: 2.39882	Sterimol/B2: 2.68042	Sterimol/B3: 4.08293
Sterimol/B4: 4.74337	Sterimol/L: 14.8066

Surface and Volume Properties
Accessible surface: 452.096	Positive charged surface: 306.065	Negative charged surface: 146.031	Volume: 225.375
Hydrophobic surface: 367.48	Hydrophilic surface: 84.616

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

MMs02884543
PUBCHEM-ZINC02243587