MMsINC Database Search


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MMsINC code: MMs02054906

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

O=C1N(CC(NC(=O)Cc2ccc([N+](=O)[O-])cc2)C1)c1cc(C)c(cc1)C

InChI:

InChI=1/C20H21N3O4/c1-13-3-6-18(9-14(13)2)22-12-16(11-20(22)25)21-19(24)10-15-4-7-17(8-5-15)23(26)27/h3-9,16H,10-12H2,1-2H3,(H,21,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.241 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -5.25175	SlogP: 2.67581	Reactive groups: 0

Topological Properties
Globularity: 0.0480081	Sterimol/B1: 2.5596	Sterimol/B2: 3.26539	Sterimol/B3: 5.0988
Sterimol/B4: 5.39106	Sterimol/L: 20.5709

Surface and Volume Properties
Accessible surface: 639.554	Positive charged surface: 355.435	Negative charged surface: 284.12	Volume: 343.875
Hydrophobic surface: 488.461	Hydrophilic surface: 151.093

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.