MMsINC Database Search


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MMsINC code: MMs02799987

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

OC1CCCN(C1)C(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C14H18N2O3/c1-10(17)11-4-2-5-12(8-11)15-14(19)16-7-3-6-13(18)9-16/h2,4-5,8,13,18H,3,6-7,9H2,1H3,(H,15,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3101 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -1.98431	SlogP: 1.8778	Reactive groups: 0

Topological Properties
Globularity: 0.0265151	Sterimol/B1: 3.11545	Sterimol/B2: 3.14876	Sterimol/B3: 3.56747
Sterimol/B4: 5.22065	Sterimol/L: 15.7627

Surface and Volume Properties
Accessible surface: 492.298	Positive charged surface: 328.416	Negative charged surface: 163.882	Volume: 252.625
Hydrophobic surface: 365.952	Hydrophilic surface: 126.346

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.