MMsINC Database Search


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MMsINC code: MMs01457841

Type: Neutral
Formula: C₁₆H₁₉N₃O₃

SMILES:

O=C1N(CC(=O)NC2CC2)C(=O)NC1(CC)c1ccccc1

InChI:

InChI=1/C16H19N3O3/c1-2-16(11-6-4-3-5-7-11)14(21)19(15(22)18-16)10-13(20)17-12-8-9-12/h3-7,12H,2,8-10H2,1H3,(H,17,20)(H,18,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1006 kcal/mol

Physical Properties
Molecular Weight: 301.346 g/mol	logS: -3.05632	SlogP: 1.4338	Reactive groups: 0

Topological Properties
Globularity: 0.0977873	Sterimol/B1: 2.13948	Sterimol/B2: 3.44738	Sterimol/B3: 4.3164
Sterimol/B4: 8.97914	Sterimol/L: 13.8602

Surface and Volume Properties
Accessible surface: 546.196	Positive charged surface: 333.213	Negative charged surface: 212.983	Volume: 288.75
Hydrophobic surface: 361.315	Hydrophilic surface: 184.881

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.