MMsINC Database Search


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MMsINC code: MMs02520460

Type: Neutral
Formula: C₁₇H₂₁N₃O₃

SMILES:

O=C1N(CCC(=O)NC2CCCCCC2)C(=O)c2ncccc12

InChI:

InChI=1/C17H21N3O3/c21-14(19-12-6-3-1-2-4-7-12)9-11-20-16(22)13-8-5-10-18-15(13)17(20)23/h5,8,10,12H,1-4,6-7,9,11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1922 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -2.87036	SlogP: 1.9067	Reactive groups: 0

Topological Properties
Globularity: 0.0398137	Sterimol/B1: 2.4033	Sterimol/B2: 3.58393	Sterimol/B3: 4.20345
Sterimol/B4: 4.43051	Sterimol/L: 18.3247

Surface and Volume Properties
Accessible surface: 567.316	Positive charged surface: 391.647	Negative charged surface: 175.669	Volume: 300.25
Hydrophobic surface: 423.601	Hydrophilic surface: 143.715

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.