MMsINC Database Search


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MMsINC code: MMs01218678

Type: Neutral
Formula: C₁₇H₂₃N₃O₂

SMILES:

O1N=C(CC1CN(C(=O)CC(C)C)CC=C)c1cccnc1

InChI:

InChI=1/C17H23N3O2/c1-4-8-20(17(21)9-13(2)3)12-15-10-16(19-22-15)14-6-5-7-18-11-14/h4-7,11,13,15H,1,8-10,12H2,2-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3153 kcal/mol

Physical Properties
Molecular Weight: 301.39 g/mol	logS: -2.49234	SlogP: 2.6353	Reactive groups: 0

Topological Properties
Globularity: 0.0606305	Sterimol/B1: 3.22005	Sterimol/B2: 3.72717	Sterimol/B3: 3.91615
Sterimol/B4: 7.77981	Sterimol/L: 17.8045

Surface and Volume Properties
Accessible surface: 587.123	Positive charged surface: 403.105	Negative charged surface: 184.017	Volume: 309.75
Hydrophobic surface: 423.068	Hydrophilic surface: 164.055

Pharmacophoric Properties
Hydrogen bond donors: 0	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.