MMsINC Database Search


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MMsINC code: MMs00557920

Type: Neutral
Formula: C₂₂H₂₈N₄O₃

SMILES:

O=C(N1CCN(CC1)c1cc(NCCc2ccccc2)c([N+](=O)[O-])cc1)C(C)C

InChI:

InChI=1/C22H28N4O3/c1-17(2)22(27)25-14-12-24(13-15-25)19-8-9-21(26(28)29)20(16-19)23-11-10-18-6-4-3-5-7-18/h3-9,16-17,23H,10-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.897 kcal/mol

Physical Properties
Molecular Weight: 396.491 g/mol	logS: -4.35467	SlogP: 3.55397	Reactive groups: 0

Topological Properties
Globularity: 0.0737153	Sterimol/B1: 2.13595	Sterimol/B2: 4.9213	Sterimol/B3: 6.05423
Sterimol/B4: 8.76695	Sterimol/L: 16.8714

Surface and Volume Properties
Accessible surface: 694.004	Positive charged surface: 430.086	Negative charged surface: 263.918	Volume: 389.875
Hydrophobic surface: 532.865	Hydrophilic surface: 161.139

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.