MMsINC Database Search


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MMsINC code: MMs03460133

Type: Neutral
Formula: C₁₈H₂₁N₃O₄

SMILES:

O(C)c1c2NC(O)C3N(C=C(C3)\C=C\C(=O)N(C)C)C(=O)c2ccc1

InChI:

InChI=1/C18H21N3O4/c1-20(2)15(22)8-7-11-9-13-17(23)19-16-12(18(24)21(13)10-11)5-4-6-14(16)25-3/h4-8,10,13,17,19,23H,9H2,1-3H3/b8-7+/t13-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.269 kcal/mol

Physical Properties
Molecular Weight: 343.383 g/mol	logS: -1.98421	SlogP: 1.1819	Reactive groups: 0

Topological Properties
Globularity: 0.0576023	Sterimol/B1: 3.58826	Sterimol/B2: 3.62169	Sterimol/B3: 4.53166
Sterimol/B4: 5.50408	Sterimol/L: 17.477

Surface and Volume Properties
Accessible surface: 595.116	Positive charged surface: 440.13	Negative charged surface: 154.986	Volume: 322.25
Hydrophobic surface: 461.629	Hydrophilic surface: 133.487

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.