MMsINC Database Search


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MMsINC code: MMs03701509

Type: Neutral
Formula: C₁₉H₂₁N₃O₄

SMILES:

O(C(=O)c1c2CCCc2nc2c1cccc2)CC(=O)NC(=O)NC(C)C

InChI:

InChI=1/C19H21N3O4/c1-11(2)20-19(25)22-16(23)10-26-18(24)17-12-6-3-4-8-14(12)21-15-9-5-7-13(15)17/h3-4,6,8,11H,5,7,9-10H2,1-2H3,(H2,20,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9274 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -3.98426	SlogP: 2.11444	Reactive groups: 0

Topological Properties
Globularity: 0.0429512	Sterimol/B1: 3.13509	Sterimol/B2: 4.18474	Sterimol/B3: 5.26679
Sterimol/B4: 6.71293	Sterimol/L: 18.1139

Surface and Volume Properties
Accessible surface: 638.445	Positive charged surface: 411.639	Negative charged surface: 222.047	Volume: 336
Hydrophobic surface: 446.585	Hydrophilic surface: 191.86

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.