MMsINC Database Search


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MMsINC code: MMs01563162

Type: Neutral
Formula: C₂₁H₂₂N₄O₃

SMILES:

O=C(N1CCN(CC1)c1ccc([N+](=O)[O-])cc1)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H22N4O3/c26-21(10-5-16-15-22-20-4-2-1-3-19(16)20)24-13-11-23(12-14-24)17-6-8-18(9-7-17)25(27)28/h1-4,6-9,15,22H,5,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.77 kcal/mol

Physical Properties
Molecular Weight: 378.432 g/mol	logS: -4.31913	SlogP: 3.35747	Reactive groups: 0

Topological Properties
Globularity: 0.06628	Sterimol/B1: 2.47678	Sterimol/B2: 4.33602	Sterimol/B3: 4.88474
Sterimol/B4: 6.421	Sterimol/L: 20.2439

Surface and Volume Properties
Accessible surface: 647.488	Positive charged surface: 375.371	Negative charged surface: 267.398	Volume: 357
Hydrophobic surface: 476.685	Hydrophilic surface: 170.803

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.