MMsINC Database Search


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MMsINC code: MMs01888838

Type: Neutral
Formula: C₂₁H₂₆N₄O₄

SMILES:

O(C(C)C)c1ccc(cc1)C(=O)N1CCN(CC1)c1cc(NC)c([N+](=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=216.549 kcal/mol

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

Topological Properties
Globularity: 0.0519488	Sterimol/B1: 2.95788	Sterimol/B2: 3.51501	Sterimol/B3: 4.86879
Sterimol/B4: 8.27906	Sterimol/L: 18.9712

Surface and Volume Properties
Accessible surface: 673.005	Positive charged surface: 438.756	Negative charged surface: 234.249	Volume: 377
Hydrophobic surface: 490.775	Hydrophilic surface: 182.23

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.