MMsINC Database Search


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MMsINC code: MMs00482704

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

OC(=O)C(NC(=O)C(N)C(C)C)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H21N3O3/c1-9(2)14(17)15(20)19-13(16(21)22)7-10-8-18-12-6-4-3-5-11(10)12/h3-6,8-9,13-14,18H,7,17H2,1-2H3,(H,19,20)(H,21,22)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9315 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -2.30033	SlogP: 1.26307	Reactive groups: 0

Topological Properties
Globularity: 0.149583	Sterimol/B1: 2.88199	Sterimol/B2: 3.50262	Sterimol/B3: 4.4707
Sterimol/B4: 8.57608	Sterimol/L: 12.5751

Surface and Volume Properties
Accessible surface: 533.736	Positive charged surface: 337.675	Negative charged surface: 193.052	Volume: 292.625
Hydrophobic surface: 302.736	Hydrophilic surface: 231

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.