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MMsINC code: MMs01192683

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

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

InChI:

InChI=1/C18H23N3O3/c1-3-11(2)21-15-8-7-13(18(23)24)9-14(15)20-16(21)10-19-17(22)12-5-4-6-12/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)=43.0302 kcal/mol

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

Topological Properties
Globularity: 0.070973	Sterimol/B1: 2.12341	Sterimol/B2: 3.30334	Sterimol/B3: 3.98227
Sterimol/B4: 10.2717	Sterimol/L: 16.9021

Surface and Volume Properties
Accessible surface: 602.848	Positive charged surface: 266.124	Negative charged surface: 167.253	Volume: 322.625
Hydrophobic surface: 402.91	Hydrophilic surface: 199.938

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

MMs01192684
COMGENEX-ZINC06722021