MMsINC Database Search


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MMsINC code: MMs02533671

Type: Neutral
Formula: C₁₅H₂₁N₃O₂

SMILES:

O1CCN(CC1)c1ncc(cc1)C(=O)N1CCCCC1

InChI:

InChI=1/C15H21N3O2/c19-15(18-6-2-1-3-7-18)13-4-5-14(16-12-13)17-8-10-20-11-9-17/h4-5,12H,1-3,6-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.051 kcal/mol

Physical Properties
Molecular Weight: 275.352 g/mol	logS: -1.45118	SlogP: 1.5443	Reactive groups: 0

Topological Properties
Globularity: 0.0705005	Sterimol/B1: 2.47929	Sterimol/B2: 2.78773	Sterimol/B3: 4.32632
Sterimol/B4: 4.78938	Sterimol/L: 15.6743

Surface and Volume Properties
Accessible surface: 506.714	Positive charged surface: 415.279	Negative charged surface: 91.4346	Volume: 270.875
Hydrophobic surface: 440.013	Hydrophilic surface: 66.701

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.