MMsINC Database Search


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MMsINC code: MMs00578995

Type: Neutral
Formula: C₁₉H₂₃N₃O₄

SMILES:

O(CC)c1ccc(cc1)C(O)C1CCN(CC1)c1ncc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H23N3O4/c1-2-26-17-6-3-14(4-7-17)19(23)15-9-11-21(12-10-15)18-8-5-16(13-20-18)22(24)25/h3-8,13,15,19,23H,2,9-12H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.809 kcal/mol

Physical Properties
Molecular Weight: 357.41 g/mol	logS: -3.7273	SlogP: 3.434	Reactive groups: 0

Topological Properties
Globularity: 0.0634178	Sterimol/B1: 2.53833	Sterimol/B2: 2.87603	Sterimol/B3: 4.65417
Sterimol/B4: 7.42574	Sterimol/L: 19.6971

Surface and Volume Properties
Accessible surface: 615.703	Positive charged surface: 392.569	Negative charged surface: 223.134	Volume: 336.625
Hydrophobic surface: 447.195	Hydrophilic surface: 168.508

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.