MMsINC Database Search


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MMsINC code: MMs00445400

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

O(CCN1CCN(CC1)C)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C14H20N2O3/c1-15-6-8-16(9-7-15)10-11-19-13-4-2-12(3-5-13)14(17)18/h2-5H,6-11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6868 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -1.34928	SlogP: 1.011	Reactive groups: 0

Topological Properties
Globularity: 0.0916022	Sterimol/B1: 2.3594	Sterimol/B2: 3.2239	Sterimol/B3: 4.31549
Sterimol/B4: 6.08207	Sterimol/L: 16.5526

Surface and Volume Properties
Accessible surface: 524.437	Positive charged surface: 407.707	Negative charged surface: 116.731	Volume: 261.125
Hydrophobic surface: 420.779	Hydrophilic surface: 103.658

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.