MMsINC Database Search


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MMsINC code: MMs01144938

Type: Neutral
Formula: C₂₁H₂₂N₄O₄

SMILES:

O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)NC(CC)C)-c1cc([N+](=O)[O-])ccc
1

InChI:

InChI=1/C21H22N4O4/c1-4-14(2)22-21(26)20-13-19(15-7-5-10-18(11-15)29-3)23-24(20)16-8-6-9-17(12-16)25(27)28/h5-14H,4H2,1-3H3,(H,22,26)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3228 kcal/mol

Physical Properties
Molecular Weight: 394.431 g/mol	logS: -5.92982	SlogP: 3.9844	Reactive groups: 0

Topological Properties
Globularity: 0.0699479	Sterimol/B1: 2.11673	Sterimol/B2: 2.47187	Sterimol/B3: 5.58474
Sterimol/B4: 11.888	Sterimol/L: 16.9396

Surface and Volume Properties
Accessible surface: 679.635	Positive charged surface: 388.135	Negative charged surface: 291.499	Volume: 371.5
Hydrophobic surface: 504.414	Hydrophilic surface: 175.221

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.