MMsINC Database Search


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MMsINC code: MMs01252870

Type: Neutral
Formula: C₁₇H₂₃N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)NCC(C)C)CCCC

InChI:

InChI=1/C17H23N3O2/c1-4-5-10-20-17(22)14-9-7-6-8-13(14)15(19-20)16(21)18-11-12(2)3/h6-9,12H,4-5,10-11H2,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1445 kcal/mol

Physical Properties
Molecular Weight: 301.39 g/mol	logS: -4.03298	SlogP: 2.4188	Reactive groups: 0

Topological Properties
Globularity: 0.0589923	Sterimol/B1: 2.2097	Sterimol/B2: 2.47616	Sterimol/B3: 4.18527
Sterimol/B4: 11.6061	Sterimol/L: 13.5033

Surface and Volume Properties
Accessible surface: 581.254	Positive charged surface: 395.265	Negative charged surface: 185.989	Volume: 306.375
Hydrophobic surface: 443.444	Hydrophilic surface: 137.81

Pharmacophoric Properties
Hydrogen bond donors: 1	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.