MMsINC Database Search


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MMsINC code: MMs02891509

Type: Neutral
Formula: C₂₅H₂₉N₂O₂+

SMILES:

o1c2cc(C)c(cc2[n+](CC)c1\C=C\C=C/1\Oc2cc(C)c(cc2N\1CC)C)C

InChI:

InChI=1/C25H29N2O2/c1-7-26-20-12-16(3)18(5)14-22(20)28-24(26)10-9-11-25-27(8-2)21-13-17(4)19(6)15-23(21)29-25/h9-15H,7-8H2,1-6H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.461 kcal/mol

Physical Properties
Molecular Weight: 389.519 g/mol	logS: -7.61432	SlogP: 6.01378	Reactive groups: 0

Topological Properties
Globularity: 0.0174761	Sterimol/B1: 2.03733	Sterimol/B2: 2.53621	Sterimol/B3: 4.1279
Sterimol/B4: 9.04233	Sterimol/L: 20.1632

Surface and Volume Properties
Accessible surface: 702.927	Positive charged surface: 459.424	Negative charged surface: 243.503	Volume: 403.5
Hydrophobic surface: 627.763	Hydrophilic surface: 75.164

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.