MMsINC Database Search


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MMsINC code: MMs00781230

Type: Neutral
Formula: C₂₁H₂₄N₄O₅

SMILES:

O(CC)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccccc1N1CCN(CC1)C(=O)C

InChI:

InChI=1/C21H24N4O5/c1-3-30-20-9-8-16(14-19(20)25(28)29)21(27)22-17-6-4-5-7-18(17)24-12-10-23(11-13-24)15(2)26/h4-9,14H,3,10-13H2,1-2H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.178 kcal/mol

Physical Properties
Molecular Weight: 412.446 g/mol	logS: -4.67288	SlogP: 2.9143	Reactive groups: 0

Topological Properties
Globularity: 0.0660578	Sterimol/B1: 3.37156	Sterimol/B2: 3.81533	Sterimol/B3: 4.12075
Sterimol/B4: 9.62513	Sterimol/L: 16.6307

Surface and Volume Properties
Accessible surface: 683.706	Positive charged surface: 417.317	Negative charged surface: 266.388	Volume: 381.75
Hydrophobic surface: 505.255	Hydrophilic surface: 178.451

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.