MMsINC Database Search


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MMsINC code: MMs02282232

Type: Neutral
Formula: C₁₃H₂₀N₂O

SMILES:

O=C(Nc1cccc(C)c1C)NCCCC

InChI:

InChI=1/C13H20N2O/c1-4-5-9-14-13(16)15-12-8-6-7-10(2)11(12)3/h6-8H,4-5,9H2,1-3H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7695 kcal/mol

Physical Properties
Molecular Weight: 220.316 g/mol	logS: -3.10678	SlogP: 3.22504	Reactive groups: 0

Topological Properties
Globularity: 0.0186679	Sterimol/B1: 2.61536	Sterimol/B2: 2.87863	Sterimol/B3: 3.52121
Sterimol/B4: 5.27075	Sterimol/L: 16.8595

Surface and Volume Properties
Accessible surface: 487.023	Positive charged surface: 341.507	Negative charged surface: 145.516	Volume: 238.125
Hydrophobic surface: 407.406	Hydrophilic surface: 79.617

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.