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MMsINC code: MMs03122261

Type: Neutral
Formula: C₂₃H₂₇N₃O₃

SMILES:

O=C(N1CCN(CC1)c1ccc([N+](=O)[O-])cc1)\C=C\c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C23H27N3O3/c1-23(2,3)19-7-4-18(5-8-19)6-13-22(27)25-16-14-24(15-17-25)20-9-11-21(12-10-20)26(28)29/h4-13H,14-17H2,1-3H3/b13-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.087 kcal/mol

Physical Properties
Molecular Weight: 393.487 g/mol	logS: -6.61124	SlogP: 4.2543	Reactive groups: 0

Topological Properties
Globularity: 0.0315554	Sterimol/B1: 2.13034	Sterimol/B2: 4.18807	Sterimol/B3: 5.27734
Sterimol/B4: 6.23963	Sterimol/L: 21.4303

Surface and Volume Properties
Accessible surface: 692.593	Positive charged surface: 399.816	Negative charged surface: 292.777	Volume: 386.375
Hydrophobic surface: 509.124	Hydrophilic surface: 183.469

Pharmacophoric Properties
Hydrogen bond donors: 0	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.