MMsINC Database Search


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MMsINC code: MMs00002353

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

O(C(=O)c1[nH]c2cc(N(CC)CC)ccc2c1)C

InChI:

InChI=1/C14H18N2O2/c1-4-16(5-2)11-7-6-10-8-13(14(17)18-3)15-12(10)9-11/h6-9,15H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3449 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -2.79126	SlogP: 2.8007	Reactive groups: 0

Topological Properties
Globularity: 0.0418842	Sterimol/B1: 2.21228	Sterimol/B2: 3.47839	Sterimol/B3: 4.09542
Sterimol/B4: 6.28569	Sterimol/L: 15.2393

Surface and Volume Properties
Accessible surface: 500.195	Positive charged surface: 341.152	Negative charged surface: 152.555	Volume: 250.875
Hydrophobic surface: 366.137	Hydrophilic surface: 134.058

Pharmacophoric Properties
Hydrogen bond donors: 1	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.