MMsINC Database Search


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MMsINC code: MMs02020908

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

O=C(NCc1cc2c3CCCCc3[nH]c2cc1)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C21H21N3O3/c25-21(12-14-5-8-16(9-6-14)24(26)27)22-13-15-7-10-20-18(11-15)17-3-1-2-4-19(17)23-20/h5-11,23H,1-4,12-13H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1985 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -5.52932	SlogP: 4.08011	Reactive groups: 0

Topological Properties
Globularity: 0.0243092	Sterimol/B1: 2.64368	Sterimol/B2: 3.97932	Sterimol/B3: 4.47769
Sterimol/B4: 5.66647	Sterimol/L: 20.8211

Surface and Volume Properties
Accessible surface: 649.101	Positive charged surface: 401.614	Negative charged surface: 241.4	Volume: 345.25
Hydrophobic surface: 490.001	Hydrophilic surface: 159.1

Pharmacophoric Properties
Hydrogen bond donors: 2	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.