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MMsINC code: MMs01185537

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

OC(=O)c1cc2nc(n(c2cc1)CC)CCNC(=O)C1CCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3644 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -3.37392	SlogP: 2.86967	Reactive groups: 0

Topological Properties
Globularity: 0.0441488	Sterimol/B1: 2.48983	Sterimol/B2: 2.69217	Sterimol/B3: 4.44118
Sterimol/B4: 6.92395	Sterimol/L: 19.5003

Surface and Volume Properties
Accessible surface: 604.65	Positive charged surface: 415.598	Negative charged surface: 189.052	Volume: 321.875
Hydrophobic surface: 422.04	Hydrophilic surface: 182.61

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

MMs01185538
COMGENEX-ZINC06690249