MMsINC Database Search


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MMsINC code: MMs02992978

Type: Neutral
Formula: C₁₆H₂₁N₃O₄

SMILES:

O(C)c1cc2c([nH]cc2CCNC(=O)CCC(N)C(O)=O)cc1

InChI:

InChI=1/C16H21N3O4/c1-23-11-2-4-14-12(8-11)10(9-19-14)6-7-18-15(20)5-3-13(17)16(21)22/h2,4,8-9,13,19H,3,5-7,17H2,1H3,(H,18,20)(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0464 kcal/mol

Physical Properties
Molecular Weight: 319.361 g/mol	logS: -1.70365	SlogP: 1.02727	Reactive groups: 0

Topological Properties
Globularity: 0.042334	Sterimol/B1: 2.5433	Sterimol/B2: 3.4222	Sterimol/B3: 3.52858
Sterimol/B4: 8.66427	Sterimol/L: 17.8065

Surface and Volume Properties
Accessible surface: 605.409	Positive charged surface: 416.569	Negative charged surface: 183.281	Volume: 304.125
Hydrophobic surface: 351.313	Hydrophilic surface: 254.096

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.