MMsINC Database Search


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MMsINC code: MMs01940988

Type: Neutral
Formula: C₁₇H₂₁N₃O₃

SMILES:

O(C)c1c2cc([nH]c2ccc1)C(=O)NCCCN1CCCC1=O

InChI:

InChI=1/C17H21N3O3/c1-23-15-6-2-5-13-12(15)11-14(19-13)17(22)18-8-4-10-20-9-3-7-16(20)21/h2,5-6,11,19H,3-4,7-10H2,1H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9753 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -2.52509	SlogP: 1.9188	Reactive groups: 0

Topological Properties
Globularity: 0.0226162	Sterimol/B1: 3.30476	Sterimol/B2: 3.31184	Sterimol/B3: 4.09811
Sterimol/B4: 5.8438	Sterimol/L: 19.1791

Surface and Volume Properties
Accessible surface: 600.47	Positive charged surface: 418.42	Negative charged surface: 175.963	Volume: 306.375
Hydrophobic surface: 484.203	Hydrophilic surface: 116.267

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.