MMsINC Database Search


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MMsINC code: MMs00482482

Type: Neutral
Formula: C₁₈H₂₃N₃O₄

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ncn(c1)Cc1ccccc1)C(O)=O

InChI:

InChI=1/C18H23N3O4/c1-18(2,3)25-17(24)20-15(16(22)23)9-14-11-21(12-19-14)10-13-7-5-4-6-8-13/h4-8,11-12,15H,9-10H2,1-3H3,(H,20,24)(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7005 kcal/mol

Physical Properties
Molecular Weight: 345.399 g/mol	logS: -3.06582	SlogP: 2.71817	Reactive groups: 0

Topological Properties
Globularity: 0.0693616	Sterimol/B1: 3.63683	Sterimol/B2: 3.71267	Sterimol/B3: 4.21704
Sterimol/B4: 7.03676	Sterimol/L: 17.7777

Surface and Volume Properties
Accessible surface: 640.425	Positive charged surface: 420.891	Negative charged surface: 219.534	Volume: 334.5
Hydrophobic surface: 437.581	Hydrophilic surface: 202.844

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

MMs00482483
BACHEM-ZINC01640074