MMsINC Database Search


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MMsINC code: MMs02264231

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

O=C1N(CCCC)C(=O)NC1Cc1ccccc1

InChI:

InChI=1/C14H18N2O2/c1-2-3-9-16-13(17)12(15-14(16)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.6238 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -2.90806	SlogP: 1.94957	Reactive groups: 0

Topological Properties
Globularity: 0.0510668	Sterimol/B1: 2.33221	Sterimol/B2: 3.47465	Sterimol/B3: 4.28536
Sterimol/B4: 4.50515	Sterimol/L: 16.6875

Surface and Volume Properties
Accessible surface: 492.235	Positive charged surface: 315.299	Negative charged surface: 176.936	Volume: 248.125
Hydrophobic surface: 375.925	Hydrophilic surface: 116.31

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.