MMsINC Database Search


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MMsINC code: MMs01459150

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

O=C1N(CC(=O)NCC)C(=O)NC1(CCC)c1ccccc1

InChI:

InChI=1/C16H21N3O3/c1-3-10-16(12-8-6-5-7-9-12)14(21)19(15(22)18-16)11-13(20)17-4-2/h5-9H,3-4,10-11H2,1-2H3,(H,17,20)(H,18,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8217 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -3.34637	SlogP: 1.6814	Reactive groups: 0

Topological Properties
Globularity: 0.0897939	Sterimol/B1: 1.969	Sterimol/B2: 3.78396	Sterimol/B3: 4.2982
Sterimol/B4: 8.49585	Sterimol/L: 16.4114

Surface and Volume Properties
Accessible surface: 555.319	Positive charged surface: 359.254	Negative charged surface: 196.065	Volume: 295.625
Hydrophobic surface: 390.793	Hydrophilic surface: 164.526

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.