MMsINC Database Search


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MMsINC code: MMs00580816

Type: Neutral
Formula: C₁₉H₂₂N₄O₄

SMILES:

O(C)c1cc(ccc1OC)C(=O)NCC(=O)N\N=C(\C)/c1cc(N)ccc1

InChI:

InChI=1/C19H22N4O4/c1-12(13-5-4-6-15(20)9-13)22-23-18(24)11-21-19(25)14-7-8-16(26-2)17(10-14)27-3/h4-10H,11,20H2,1-3H3,(H,21,25)(H,23,24)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.723 kcal/mol

Physical Properties
Molecular Weight: 370.409 g/mol	logS: -3.83852	SlogP: 1.5562	Reactive groups: 0

Topological Properties
Globularity: 0.00406731	Sterimol/B1: 1.969	Sterimol/B2: 2.3759	Sterimol/B3: 2.51204
Sterimol/B4: 7.91464	Sterimol/L: 20.6974

Surface and Volume Properties
Accessible surface: 679.012	Positive charged surface: 468.18	Negative charged surface: 210.832	Volume: 350
Hydrophobic surface: 490.69	Hydrophilic surface: 188.322

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