MMsINC Database Search


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MMsINC code: MMs00000466

Type: Neutral
Formula: C₁₁H₁₅N

SMILES:

N1CCCC1Cc1ccccc1

InChI:

InChI=1/C11H15N/c1-2-5-10(6-3-1)9-11-7-4-8-12-11/h1-3,5-6,11-12H,4,7-9H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7187 kcal/mol

Physical Properties
Molecular Weight: 161.248 g/mol	logS: -1.73923	SlogP: 1.98107	Reactive groups: 0

Topological Properties
Globularity: 0.113559	Sterimol/B1: 2.94413	Sterimol/B2: 3.2854	Sterimol/B3: 3.71087
Sterimol/B4: 4.12447	Sterimol/L: 11.9433

Surface and Volume Properties
Accessible surface: 383.827	Positive charged surface: 271.437	Negative charged surface: 112.39	Volume: 183
Hydrophobic surface: 367.86	Hydrophilic surface: 15.967

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

MMs00000467
ACDBLOCKS-ZINC02382427