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MMsINC code: MMs01186310

Type: Neutral
Formula: C₁₉H₂₅N₃O₃

SMILES:

OC(=O)c1cc2nc(n(c2cc1)CC)C(NC(=O)C1CCC1)C(C)C

InChI:

InChI=1/C19H25N3O3/c1-4-22-15-9-8-13(19(24)25)10-14(15)20-17(22)16(11(2)3)21-18(23)12-6-5-7-12/h8-12,16H,4-7H2,1-3H3,(H,21,23)(H,24,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7587 kcal/mol

Physical Properties
Molecular Weight: 343.427 g/mol	logS: -3.52798	SlogP: 3.7297	Reactive groups: 0

Topological Properties
Globularity: 0.144543	Sterimol/B1: 1.99104	Sterimol/B2: 2.48415	Sterimol/B3: 7.11365
Sterimol/B4: 7.53668	Sterimol/L: 17.235

Surface and Volume Properties
Accessible surface: 602.38	Positive charged surface: 275.858	Negative charged surface: 168.351	Volume: 340.375
Hydrophobic surface: 409.156	Hydrophilic surface: 193.224

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

MMs01186311
COMGENEX-ZINC06690781