MMsINC Database Search


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MMsINC code: MMs03927012

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

OC(=O)C(NC(=O)C1NCCC1)Cc1ccccc1

InChI:

InChI=1/C14H18N2O3/c17-13(11-7-4-8-15-11)16-12(14(18)19)9-10-5-2-1-3-6-10/h1-3,5-6,11-12,15H,4,7-9H2,(H,16,17)(H,18,19)/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.051 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -1.90764	SlogP: 0.55047	Reactive groups: 0

Topological Properties
Globularity: 0.109212	Sterimol/B1: 2.54299	Sterimol/B2: 3.15579	Sterimol/B3: 3.67346
Sterimol/B4: 9.27563	Sterimol/L: 12.2419

Surface and Volume Properties
Accessible surface: 491.079	Positive charged surface: 322.819	Negative charged surface: 168.26	Volume: 255
Hydrophobic surface: 344.182	Hydrophilic surface: 146.897

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.