MMsINC Database Search


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MMsINC code: MMs00786118

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O(CCCCn1c2cc(C)c(cc2nc1)C)c1cc(C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C20H23N3O3/c1-14-11-18-20(12-15(14)2)22(13-21-18)8-4-5-9-26-17-6-7-19(23(24)25)16(3)10-17/h6-7,10-13H,4-5,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9164 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -5.84539	SlogP: 4.99536	Reactive groups: 0

Topological Properties
Globularity: 0.0529367	Sterimol/B1: 2.65546	Sterimol/B2: 4.46664	Sterimol/B3: 5.46493
Sterimol/B4: 5.49888	Sterimol/L: 19.6255

Surface and Volume Properties
Accessible surface: 647.017	Positive charged surface: 391.865	Negative charged surface: 255.152	Volume: 345.875
Hydrophobic surface: 538.199	Hydrophilic surface: 108.818

Pharmacophoric Properties
Hydrogen bond donors: 0	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.