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MMsINC code: MMs02349147

Type: Neutral
Formula: C₁₇H₁₈N₄O₄

SMILES:

O(C)c1ccc(cc1)-c1nc(nc2c1CN(CCCC(O)=O)C2=O)N

InChI:

InChI=1/C17H18N4O4/c1-25-11-6-4-10(5-7-11)14-12-9-21(8-2-3-13(22)23)16(24)15(12)20-17(18)19-14/h4-7H,2-3,8-9H2,1H3,(H,22,23)(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1757 kcal/mol

Physical Properties
Molecular Weight: 342.355 g/mol	logS: -3.45091	SlogP: 1.8214	Reactive groups: 0

Topological Properties
Globularity: 0.0691721	Sterimol/B1: 2.2466	Sterimol/B2: 2.96855	Sterimol/B3: 4.22395
Sterimol/B4: 11.0613	Sterimol/L: 15.767

Surface and Volume Properties
Accessible surface: 601.354	Positive charged surface: 407.19	Negative charged surface: 190.3	Volume: 312
Hydrophobic surface: 329.767	Hydrophilic surface: 271.587

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs02349148
NCID-ZINC01725299