MMsINC Database Search


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MMsINC code: MMs01252251

Type: Neutral
Formula: C₁₇H₂₅N₃O₂

SMILES:

O(CC(=O)NC(C)c1nc2c(n1CCCCC)cccc2)C

InChI:

InChI=1/C17H25N3O2/c1-4-5-8-11-20-15-10-7-6-9-14(15)19-17(20)13(2)18-16(21)12-22-3/h6-7,9-10,13H,4-5,8,11-12H2,1-3H3,(H,18,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3476 kcal/mol

Physical Properties
Molecular Weight: 303.406 g/mol	logS: -3.70581	SlogP: 3.412	Reactive groups: 0

Topological Properties
Globularity: 0.083015	Sterimol/B1: 2.21193	Sterimol/B2: 3.10594	Sterimol/B3: 4.40617
Sterimol/B4: 11.4415	Sterimol/L: 15.8854

Surface and Volume Properties
Accessible surface: 611.338	Positive charged surface: 440.018	Negative charged surface: 171.321	Volume: 316.875
Hydrophobic surface: 496.445	Hydrophilic surface: 114.893

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.