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MMsINC code: MMs00267184

Type: Ionized
Formula: C₂₁H₂₉N₂O+

SMILES:

OC(Cn1c2c(c3c1cccc3)cccc2)C[NH+](CCC)CCC

InChI:

InChI=1/C21H28N2O/c1-3-13-22(14-4-2)15-17(24)16-23-20-11-7-5-9-18(20)19-10-6-8-12-21(19)23/h5-12,17,24H,3-4,13-16H2,1-2H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.789 kcal/mol

Physical Properties
Molecular Weight: 325.476 g/mol	logS: -4.14439	SlogP: 3.1267	Reactive groups: 0

Topological Properties
Globularity: 0.147237	Sterimol/B1: 2.26124	Sterimol/B2: 2.52495	Sterimol/B3: 6.11472
Sterimol/B4: 8.98456	Sterimol/L: 14.7979

Surface and Volume Properties
Accessible surface: 628.944	Positive charged surface: 425.401	Negative charged surface: 191.962	Volume: 357.125
Hydrophobic surface: 561.565	Hydrophilic surface: 67.379

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

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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Parent related molecule:

MMs00267183
ASINEX-ZINC02274347