MMsINC Database Search


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MMsINC code: MMs00704920

Type: Neutral
Formula: C₁₇H₂₃N₃O

SMILES:

O=C(Nc1cc(nc2c1cccc2)N(C)C)CCCCC

InChI:

InChI=1/C17H23N3O/c1-4-5-6-11-17(21)19-15-12-16(20(2)3)18-14-10-8-7-9-13(14)15/h7-10,12H,4-6,11H2,1-3H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0553 kcal/mol

Physical Properties
Molecular Weight: 285.391 g/mol	logS: -4.16897	SlogP: 3.8196	Reactive groups: 0

Topological Properties
Globularity: 0.0256274	Sterimol/B1: 2.76733	Sterimol/B2: 3.26695	Sterimol/B3: 5.55934
Sterimol/B4: 6.45077	Sterimol/L: 16.6647

Surface and Volume Properties
Accessible surface: 577.573	Positive charged surface: 438.15	Negative charged surface: 134.414	Volume: 301
Hydrophobic surface: 500.249	Hydrophilic surface: 77.324

Pharmacophoric Properties
Hydrogen bond donors: 1	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.