MMsINC Database Search


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MMsINC code: MMs01701075

Type: Neutral
Formula: C₂₀H₂₁N₃O₅

SMILES:

O(CCC)c1ccccc1N1C(=O)C(Nc2cc([N+](=O)[O-])ccc2C)CC1=O

InChI:

InChI=1/C20H21N3O5/c1-3-10-28-18-7-5-4-6-17(18)22-19(24)12-16(20(22)25)21-15-11-14(23(26)27)9-8-13(15)2/h4-9,11,16,21H,3,10,12H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.58 kcal/mol

Physical Properties
Molecular Weight: 383.404 g/mol	logS: -5.01991	SlogP: 3.43602	Reactive groups: 0

Topological Properties
Globularity: 0.150272	Sterimol/B1: 2.46043	Sterimol/B2: 3.71959	Sterimol/B3: 5.33373
Sterimol/B4: 9.902	Sterimol/L: 14.964

Surface and Volume Properties
Accessible surface: 641.931	Positive charged surface: 347.213	Negative charged surface: 294.717	Volume: 352.25
Hydrophobic surface: 469.907	Hydrophilic surface: 172.024

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.