MMsINC Database Search


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MMsINC code: MMs03062353

Type: Neutral
Formula: C₁₁H₁₅N

SMILES:

N1CCC(C)C1c1ccccc1

InChI:

InChI=1/C11H15N/c1-9-7-8-12-11(9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/t9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8451 kcal/mol

Physical Properties
Molecular Weight: 161.248 g/mol	logS: -1.87953	SlogP: 2.4526	Reactive groups: 0

Topological Properties
Globularity: 0.250436	Sterimol/B1: 2.23631	Sterimol/B2: 2.52181	Sterimol/B3: 4.53509
Sterimol/B4: 4.99037	Sterimol/L: 10.8627

Surface and Volume Properties
Accessible surface: 361.846	Positive charged surface: 264.741	Negative charged surface: 97.1043	Volume: 179.25
Hydrophobic surface: 319.688	Hydrophilic surface: 42.158

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03062354
PUBCHEM-ZINC03733550