MMsINC Database Search


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MMsINC code: MMs02092990

Type: Neutral
Formula: C₁₈H₂₁N₃O₄

SMILES:

O(C(=O)c1cc([nH]c1N1CCCCC1)-c1ccc([N+](=O)[O-])cc1)CC

InChI:

InChI=1/C18H21N3O4/c1-2-25-18(22)15-12-16(13-6-8-14(9-7-13)21(23)24)19-17(15)20-10-4-3-5-11-20/h6-9,12,19H,2-5,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.415 kcal/mol

Physical Properties
Molecular Weight: 343.383 g/mol	logS: -4.71527	SlogP: 3.7569	Reactive groups: 0

Topological Properties
Globularity: 0.0584778	Sterimol/B1: 2.14729	Sterimol/B2: 3.60207	Sterimol/B3: 3.64366
Sterimol/B4: 11.4443	Sterimol/L: 15.6367

Surface and Volume Properties
Accessible surface: 614.006	Positive charged surface: 371.467	Negative charged surface: 242.539	Volume: 323.875
Hydrophobic surface: 454.961	Hydrophilic surface: 159.045

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.