MMsINC Database Search


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MMsINC code: MMs00831004

Type: Neutral
Formula: C₁₇H₂₁N₃O₃

SMILES:

O(C)c1cc2c([nH]cc2CCNC(=O)C2CCCNC2=O)cc1

InChI:

InChI=1/C17H21N3O3/c1-23-12-4-5-15-14(9-12)11(10-20-15)6-8-19-17(22)13-3-2-7-18-16(13)21/h4-5,9-10,13,20H,2-3,6-8H2,1H3,(H,18,21)(H,19,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7089 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -2.41419	SlogP: 1.36137	Reactive groups: 0

Topological Properties
Globularity: 0.0434664	Sterimol/B1: 2.55887	Sterimol/B2: 3.2733	Sterimol/B3: 3.69901
Sterimol/B4: 8.77306	Sterimol/L: 16.2368

Surface and Volume Properties
Accessible surface: 583.77	Positive charged surface: 429.38	Negative charged surface: 149.289	Volume: 302.5
Hydrophobic surface: 426.901	Hydrophilic surface: 156.869

Pharmacophoric Properties
Hydrogen bond donors: 3	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.