MMsINC Database Search


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MMsINC code: MMs01580108

Type: Neutral
Formula: C₁₉H₂₁N₃O₄

SMILES:

O(C(=O)c1ncccc1)CC(=O)NCC(=O)Nc1c(cc(cc1C)C)C

InChI:

InChI=1/C19H21N3O4/c1-12-8-13(2)18(14(3)9-12)22-16(23)10-21-17(24)11-26-19(25)15-6-4-5-7-20-15/h4-9H,10-11H2,1-3H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.672 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -3.62525	SlogP: 1.91856	Reactive groups: 0

Topological Properties
Globularity: 0.0252315	Sterimol/B1: 2.38856	Sterimol/B2: 2.91958	Sterimol/B3: 4.34223
Sterimol/B4: 5.81537	Sterimol/L: 21.9123

Surface and Volume Properties
Accessible surface: 659.031	Positive charged surface: 423.465	Negative charged surface: 235.566	Volume: 340.75
Hydrophobic surface: 511.837	Hydrophilic surface: 147.194

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.