MMsINC Database Search


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MMsINC code: MMs03211205

Type: Neutral
Formula: C₂₅H₂₇N₂O₂+

SMILES:

o1c2c([n+](CCC)c1\C=C\C=C\C=C\1/Oc3c(N/1CCC)cccc3)cccc2

InChI:

InChI=1/C25H27N2O2/c1-3-18-26-20-12-8-10-14-22(20)28-24(26)16-6-5-7-17-25-27(19-4-2)21-13-9-11-15-23(21)29-25/h5-17H,3-4,18-19H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0823 kcal/mol

Physical Properties
Molecular Weight: 387.503 g/mol	logS: -6.94145	SlogP: 6.1165	Reactive groups: 0

Topological Properties
Globularity: 0.0129382	Sterimol/B1: 2.03748	Sterimol/B2: 2.42473	Sterimol/B3: 3.13709
Sterimol/B4: 9.46556	Sterimol/L: 20.7752

Surface and Volume Properties
Accessible surface: 735.447	Positive charged surface: 466.561	Negative charged surface: 268.886	Volume: 398.5
Hydrophobic surface: 653.681	Hydrophilic surface: 81.766

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.