MMsINC Database Search


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MMsINC code: MMs00711191

Type: Neutral
Formula: C₁₃H₂₀N₂O

SMILES:

O=C(Nc1ccccc1)NCCCCCC

InChI:

InChI=1/C13H20N2O/c1-2-3-4-8-11-14-13(16)15-12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.6515 kcal/mol

Physical Properties
Molecular Weight: 220.316 g/mol	logS: -3.50283	SlogP: 3.3884	Reactive groups: 0

Topological Properties
Globularity: 0.0169023	Sterimol/B1: 2.73349	Sterimol/B2: 2.76436	Sterimol/B3: 3.60143
Sterimol/B4: 4.13409	Sterimol/L: 18.4424

Surface and Volume Properties
Accessible surface: 507.517	Positive charged surface: 361.665	Negative charged surface: 145.852	Volume: 240
Hydrophobic surface: 417.915	Hydrophilic surface: 89.602

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.