MMsINC Database Search


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MMsINC code: MMs00783035

Type: Neutral
Formula: C₂₀H₂₂N₄O₄

SMILES:

O=C(N1CCN(CC1)c1ccc([N+](=O)[O-])cc1)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C20H22N4O4/c1-2-19(25)21-16-5-3-15(4-6-16)20(26)23-13-11-22(12-14-23)17-7-9-18(10-8-17)24(27)28/h3-10H,2,11-14H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.729 kcal/mol

Physical Properties
Molecular Weight: 382.42 g/mol	logS: -4.49706	SlogP: 2.9057	Reactive groups: 0

Topological Properties
Globularity: 0.0577127	Sterimol/B1: 2.26531	Sterimol/B2: 3.45027	Sterimol/B3: 5.16481
Sterimol/B4: 7.1353	Sterimol/L: 20.4234

Surface and Volume Properties
Accessible surface: 649.151	Positive charged surface: 385.45	Negative charged surface: 263.701	Volume: 351.875
Hydrophobic surface: 457.823	Hydrophilic surface: 191.328

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.