MMsINC Database Search


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MMsINC code: MMs00776992

Type: Neutral
Formula: C₂₁H₂₆N₄O₄

SMILES:

O(C(C)C)c1cc(ccc1)C(=O)N1CCN(CC1)c1cc(NC)c([N+](=O)[O-])cc1

InChI:

InChI=1/C21H26N4O4/c1-15(2)29-18-6-4-5-16(13-18)21(26)24-11-9-23(10-12-24)17-7-8-20(25(27)28)19(14-17)22-3/h4-8,13-15,22H,9-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=208.207 kcal/mol

Physical Properties
Molecular Weight: 398.463 g/mol	logS: -4.5871	SlogP: 3.3861	Reactive groups: 0

Topological Properties
Globularity: 0.0577648	Sterimol/B1: 2.33224	Sterimol/B2: 2.61674	Sterimol/B3: 5.58349
Sterimol/B4: 8.25659	Sterimol/L: 19.1604

Surface and Volume Properties
Accessible surface: 679.709	Positive charged surface: 441.037	Negative charged surface: 238.672	Volume: 377.875
Hydrophobic surface: 499.834	Hydrophilic surface: 179.875

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.