MMsINC Database Search


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MMsINC code: MMs01457172

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

O=C1N(CC(=O)NC(C)C)C(=O)NC1(C)c1ccc(cc1)C

InChI:

InChI=1/C16H21N3O3/c1-10(2)17-13(20)9-19-14(21)16(4,18-15(19)22)12-7-5-11(3)6-8-12/h5-8,10H,9H2,1-4H3,(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)=38.9974 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -3.43051	SlogP: 1.59812	Reactive groups: 0

Topological Properties
Globularity: 0.109669	Sterimol/B1: 2.24287	Sterimol/B2: 3.83497	Sterimol/B3: 3.86541
Sterimol/B4: 8.5123	Sterimol/L: 14.8775

Surface and Volume Properties
Accessible surface: 559.771	Positive charged surface: 357.61	Negative charged surface: 202.161	Volume: 295.125
Hydrophobic surface: 383.434	Hydrophilic surface: 176.337

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.