MMsINC Database Search


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MMsINC code: MMs01649055

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

O=C(N1CCC(CC1)C(=O)N)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C17H21N3O2/c1-10-11(2)19-15-4-3-13(9-14(10)15)17(22)20-7-5-12(6-8-20)16(18)21/h3-4,9,12,19H,5-8H2,1-2H3,(H2,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4268 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -2.7762	SlogP: 2.12224	Reactive groups: 0

Topological Properties
Globularity: 0.0788163	Sterimol/B1: 2.23253	Sterimol/B2: 2.69029	Sterimol/B3: 5.16584
Sterimol/B4: 7.10602	Sterimol/L: 16.1697

Surface and Volume Properties
Accessible surface: 538.712	Positive charged surface: 356.291	Negative charged surface: 177.314	Volume: 292.875
Hydrophobic surface: 379.337	Hydrophilic surface: 159.375

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.