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MMsINC code: MMs02290142

Type: Ionized
Formula: C₂₅H₂₇N₂O+

SMILES:

O(CC[NH+](C)C)c1ccc(cc1)-c1n2c(C=CC=C2)c(C)c1-c1ccccc1

InChI:

InChI=1/C25H26N2O/c1-19-23-11-7-8-16-27(23)25(24(19)20-9-5-4-6-10-20)21-12-14-22(15-13-21)28-18-17-26(2)3/h4-16H,17-18H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6016 kcal/mol

Physical Properties
Molecular Weight: 371.504 g/mol	logS: -5.68173	SlogP: 4.15132	Reactive groups: 0

Topological Properties
Globularity: 0.0609651	Sterimol/B1: 3.49376	Sterimol/B2: 3.55684	Sterimol/B3: 6.68831
Sterimol/B4: 7.08145	Sterimol/L: 17.6001

Surface and Volume Properties
Accessible surface: 686.93	Positive charged surface: 483.397	Negative charged surface: 203.533	Volume: 399.375
Hydrophobic surface: 630.902	Hydrophilic surface: 56.028

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

search links for this molecule:

Parent related molecule:

MMs02290141
NCID-ZINC01650441