MMsINC Database Search


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MMsINC code: MMs00540012

Type: Neutral
Formula: C₁₉H₂₁N₃O₅

SMILES:

O(C)c1cc(ccc1OC)C(=O)NNC(=O)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C19H21N3O5/c1-12(13-7-5-4-6-8-13)20-18(24)19(25)22-21-17(23)14-9-10-15(26-2)16(11-14)27-3/h4-12H,1-3H3,(H,20,24)(H,21,23)(H,22,25)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.127 kcal/mol

Physical Properties
Molecular Weight: 371.393 g/mol	logS: -4.18394	SlogP: 1.4377	Reactive groups: 0

Topological Properties
Globularity: 0.0222546	Sterimol/B1: 2.18296	Sterimol/B2: 3.03674	Sterimol/B3: 5.23948
Sterimol/B4: 6.46455	Sterimol/L: 20.0328

Surface and Volume Properties
Accessible surface: 672.01	Positive charged surface: 428.333	Negative charged surface: 243.677	Volume: 348
Hydrophobic surface: 487.144	Hydrophilic surface: 184.866

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.