MMsINC Database Search


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MMsINC code: MMs00845791

Type: Neutral
Formula: C₁₇H₂₅N₃O₂

SMILES:

O=C(N(C(CC)(C(=O)NC1CCCC1)C)C)c1ncccc1

InChI:

InChI=1/C17H25N3O2/c1-4-17(2,16(22)19-13-9-5-6-10-13)20(3)15(21)14-11-7-8-12-18-14/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,19,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.077 kcal/mol

Physical Properties
Molecular Weight: 303.406 g/mol	logS: -2.30448	SlogP: 2.3811	Reactive groups: 0

Topological Properties
Globularity: 0.167918	Sterimol/B1: 2.11552	Sterimol/B2: 2.81812	Sterimol/B3: 5.9307
Sterimol/B4: 7.56485	Sterimol/L: 14.527

Surface and Volume Properties
Accessible surface: 537.372	Positive charged surface: 374.804	Negative charged surface: 162.568	Volume: 310.875
Hydrophobic surface: 456.2	Hydrophilic surface: 81.172

Pharmacophoric Properties
Hydrogen bond donors: 1	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.