MMsINC Database Search


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MMsINC code: MMs00002357

Type: Neutral
Formula: C₁₁H₁₆N₂O₂

SMILES:

OC(=O)C(N)(CCCN)c1ccccc1

InChI:

InChI=1/C11H16N2O2/c12-8-4-7-11(13,10(14)15)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,12-13H2,(H,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6348 kcal/mol

Physical Properties
Molecular Weight: 208.261 g/mol	logS: -1.14054	SlogP: 0.9756	Reactive groups: 0

Topological Properties
Globularity: 0.123702	Sterimol/B1: 3.21295	Sterimol/B2: 3.24665	Sterimol/B3: 4.08086
Sterimol/B4: 5.06487	Sterimol/L: 13.2778

Surface and Volume Properties
Accessible surface: 422.042	Positive charged surface: 282.884	Negative charged surface: 139.158	Volume: 207
Hydrophobic surface: 242.898	Hydrophilic surface: 179.144

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.