MMsINC Database Search


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MMsINC code: MMs02039085

Type: Neutral
Formula: C₂₀H₂₀N₄O₃

SMILES:

O=C(N1CCC(CC1)c1[nH]c2c(n1)cccc2)c1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C20H20N4O3/c1-13-6-7-15(12-18(13)24(26)27)20(25)23-10-8-14(9-11-23)19-21-16-4-2-3-5-17(16)22-19/h2-7,12,14H,8-11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.282 kcal/mol

Physical Properties
Molecular Weight: 364.405 g/mol	logS: -4.88355	SlogP: 3.79932	Reactive groups: 0

Topological Properties
Globularity: 0.0736317	Sterimol/B1: 2.75687	Sterimol/B2: 2.96977	Sterimol/B3: 5.61696
Sterimol/B4: 6.69136	Sterimol/L: 18.46

Surface and Volume Properties
Accessible surface: 614.865	Positive charged surface: 347.198	Negative charged surface: 267.667	Volume: 337.5
Hydrophobic surface: 470.223	Hydrophilic surface: 144.642

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.