MMsINC Database Search


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MMsINC code: MMs00545945

Type: Neutral
Formula: C₂₂H₂₄N₄O₃

SMILES:

O=C(N1CCN(CC1)c1cc(NC2CC2)c([N+](=O)[O-])cc1)\C=C\c1ccccc1

InChI:

InChI=1/C22H24N4O3/c27-22(11-6-17-4-2-1-3-5-17)25-14-12-24(13-15-25)19-9-10-21(26(28)29)20(16-19)23-18-7-8-18/h1-6,9-11,16,18,23H,7-8,12-15H2/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.226 kcal/mol

Physical Properties
Molecular Weight: 392.459 g/mol	logS: -4.9405	SlogP: 3.5311	Reactive groups: 0

Topological Properties
Globularity: 0.0398258	Sterimol/B1: 3.22379	Sterimol/B2: 3.43536	Sterimol/B3: 4.58124
Sterimol/B4: 7.6326	Sterimol/L: 19.4927

Surface and Volume Properties
Accessible surface: 694.303	Positive charged surface: 396.178	Negative charged surface: 298.125	Volume: 375.5
Hydrophobic surface: 521.879	Hydrophilic surface: 172.424

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