MMsINC Database Search


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MMsINC code: MMs00318717

Type: Neutral
Formula: C₁₇H₂₅N₃O

SMILES:

O=C(NC1CCCC1)c1ccc(nc1)N1CC(CCC1)C

InChI:

InChI=1/C17H25N3O/c1-13-5-4-10-20(12-13)16-9-8-14(11-18-16)17(21)19-15-6-2-3-7-15/h8-9,11,13,15H,2-7,10,12H2,1H3,(H,19,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6363 kcal/mol

Physical Properties
Molecular Weight: 287.407 g/mol	logS: -2.42338	SlogP: 2.9903	Reactive groups: 0

Topological Properties
Globularity: 0.0437629	Sterimol/B1: 2.06148	Sterimol/B2: 3.1103	Sterimol/B3: 3.95387
Sterimol/B4: 7.25295	Sterimol/L: 16.9614

Surface and Volume Properties
Accessible surface: 560.476	Positive charged surface: 430.381	Negative charged surface: 130.094	Volume: 298.75
Hydrophobic surface: 485.827	Hydrophilic surface: 74.649

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.