MMsINC Database Search


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MMsINC code: MMs01710963

Type: Neutral
Formula: C₁₇H₂₃N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)NC(CCC(C)C)C)C

InChI:

InChI=1/C17H23N3O2/c1-11(2)9-10-12(3)18-16(21)15-13-7-5-6-8-14(13)17(22)20(4)19-15/h5-8,11-12H,9-10H2,1-4H3,(H,18,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5371 kcal/mol

Physical Properties
Molecular Weight: 301.39 g/mol	logS: -4.65988	SlogP: 2.4172	Reactive groups: 0

Topological Properties
Globularity: 0.113845	Sterimol/B1: 3.63417	Sterimol/B2: 4.5018	Sterimol/B3: 4.90769
Sterimol/B4: 5.63033	Sterimol/L: 16.053

Surface and Volume Properties
Accessible surface: 581.186	Positive charged surface: 399.237	Negative charged surface: 181.949	Volume: 305.125
Hydrophobic surface: 441.607	Hydrophilic surface: 139.579

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.