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MMsINC code: MMs01185782

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

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

InChI:

InChI=1/C18H23N3O3/c1-11(2)21-15-7-6-13(18(23)24)10-14(15)20-16(21)8-9-19-17(22)12-4-3-5-12/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,19,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0646 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -3.18591	SlogP: 2.86967	Reactive groups: 0

Topological Properties
Globularity: 0.0590849	Sterimol/B1: 2.49099	Sterimol/B2: 2.685	Sterimol/B3: 4.39755
Sterimol/B4: 7.9235	Sterimol/L: 18.4086

Surface and Volume Properties
Accessible surface: 602.079	Positive charged surface: 268.901	Negative charged surface: 164.836	Volume: 323.25
Hydrophobic surface: 405.152	Hydrophilic surface: 196.927

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

MMs01185783
COMGENEX-ZINC06690420