MMsINC Database Search


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MMsINC code: MMs03305010

Type: Neutral
Formula: C₂₀H₂₃N₃O₄

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)Cc1ccc(cc1)CC(=O)NCCCC

InChI:

InChI=1/C20H23N3O4/c1-2-3-12-21-19(24)13-15-4-6-16(7-5-15)14-20(25)22-17-8-10-18(11-9-17)23(26)27/h4-11H,2-3,12-14H2,1H3,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.389 kcal/mol

Physical Properties
Molecular Weight: 369.421 g/mol	logS: -5.45837	SlogP: 3.23474	Reactive groups: 0

Topological Properties
Globularity: 0.0216028	Sterimol/B1: 3.41516	Sterimol/B2: 3.98863	Sterimol/B3: 4.51531
Sterimol/B4: 4.54711	Sterimol/L: 24.2767

Surface and Volume Properties
Accessible surface: 694.269	Positive charged surface: 426.485	Negative charged surface: 267.784	Volume: 354.625
Hydrophobic surface: 509.145	Hydrophilic surface: 185.124

Pharmacophoric Properties
Hydrogen bond donors: 2	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.