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MMsINC code: MMs01191259

Type: Neutral
Formula: C₁₉H₂₅N₃O₃

SMILES:

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

InChI:

InChI=1/C19H25N3O3/c1-12(2)11-22-16-7-6-14(19(24)25)10-15(16)21-17(22)8-9-20-18(23)13-4-3-5-13/h6-7,10,12-13H,3-5,8-9,11H2,1-2H3,(H,20,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2604 kcal/mol

Physical Properties
Molecular Weight: 343.427 g/mol	logS: -3.26224	SlogP: 3.11567	Reactive groups: 0

Topological Properties
Globularity: 0.0555724	Sterimol/B1: 3.16229	Sterimol/B2: 3.22148	Sterimol/B3: 4.17981
Sterimol/B4: 8.14421	Sterimol/L: 18.3979

Surface and Volume Properties
Accessible surface: 623.454	Positive charged surface: 294.223	Negative charged surface: 161.411	Volume: 341.5
Hydrophobic surface: 430.748	Hydrophilic surface: 192.706

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01191260
COMGENEX-ZINC06711136