MMsINC Database Search


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MMsINC code: MMs00782001

Type: Neutral
Formula: C₂₃H₂₈N₄O₄

SMILES:

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

InChI:

InChI=1/C23H28N4O4/c1-3-11-24-21-17-19(7-10-22(21)27(29)30)25-12-14-26(15-13-25)23(28)18-5-8-20(9-6-18)31-16-4-2/h3,5-10,17,24H,1,4,11-16H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=200.829 kcal/mol

Physical Properties
Molecular Weight: 424.501 g/mol	logS: -4.95789	SlogP: 3.9439	Reactive groups: 0

Topological Properties
Globularity: 0.0486849	Sterimol/B1: 3.70627	Sterimol/B2: 4.43336	Sterimol/B3: 4.49069
Sterimol/B4: 9.46773	Sterimol/L: 19.3239

Surface and Volume Properties
Accessible surface: 743.575	Positive charged surface: 460.26	Negative charged surface: 283.315	Volume: 410.25
Hydrophobic surface: 528.842	Hydrophilic surface: 214.733

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.