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MMsINC code: MMs01185963

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

OC(=O)c1cc2nc(n(c2cc1)CC1CC1)C(NC(=O)CCC)C

InChI:

InChI=1/C18H23N3O3/c1-3-4-16(22)19-11(2)17-20-14-9-13(18(23)24)7-8-15(14)21(17)10-12-5-6-12/h7-9,11-12H,3-6,10H2,1-2H3,(H,19,22)(H,23,24)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1009 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -3.32621	SlogP: 3.4837	Reactive groups: 0

Topological Properties
Globularity: 0.114461	Sterimol/B1: 2.49481	Sterimol/B2: 4.45056	Sterimol/B3: 6.24659
Sterimol/B4: 7.60343	Sterimol/L: 17.6214

Surface and Volume Properties
Accessible surface: 615.818	Positive charged surface: 406.767	Negative charged surface: 209.051	Volume: 326
Hydrophobic surface: 388.724	Hydrophilic surface: 227.094

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01185964
COMGENEX-ZINC06690536