MMsINC Database Search


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MMsINC code: MMs03127967

Type: Neutral
Formula: C₂₅H₂₅N₂O₃+

SMILES:

O1C2=CC(=[N+](C)C)C=CC2=C(c2c1cc(N(C)C)cc2)c1ccccc1C(OC)=O

InChI:

InChI=1/C25H25N2O3/c1-26(2)16-10-12-20-22(14-16)30-23-15-17(27(3)4)11-13-21(23)24(20)18-8-6-7-9-19(18)25(28)29-5/h6-15H,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.246 kcal/mol

Physical Properties
Molecular Weight: 401.486 g/mol	logS: -6.00168	SlogP: 3.71759	Reactive groups: 0

Topological Properties
Globularity: 0.175014	Sterimol/B1: 4.9833	Sterimol/B2: 5.04128	Sterimol/B3: 5.74265
Sterimol/B4: 8.37825	Sterimol/L: 16.5877

Surface and Volume Properties
Accessible surface: 688.366	Positive charged surface: 538.513	Negative charged surface: 147.336	Volume: 400.5
Hydrophobic surface: 664.255	Hydrophilic surface: 24.111

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.