MMsINC Database Search


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MMsINC code: MMs03085619

Type: Neutral
Formula: C₁₅H₂₁N₃O₂

SMILES:

O(C(=O)N1CC2(CCC1)CCN(C2)c1ncccc1)C

InChI:

InChI=1/C15H21N3O2/c1-20-14(19)18-9-4-6-15(12-18)7-10-17(11-15)13-5-2-3-8-16-13/h2-3,5,8H,4,6-7,9-12H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2863 kcal/mol

Physical Properties
Molecular Weight: 275.352 g/mol	logS: -1.36269	SlogP: 2.1403	Reactive groups: 0

Topological Properties
Globularity: 0.113663	Sterimol/B1: 2.11339	Sterimol/B2: 3.65186	Sterimol/B3: 4.238
Sterimol/B4: 6.78484	Sterimol/L: 16.014

Surface and Volume Properties
Accessible surface: 510.037	Positive charged surface: 409.385	Negative charged surface: 100.651	Volume: 273.875
Hydrophobic surface: 456.966	Hydrophilic surface: 53.071

Pharmacophoric Properties
Hydrogen bond donors: 0	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.