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MMsINC code: MMs01676272

Type: Ionized
Formula: C₂₁H₃₃N₂O₂+

SMILES:

O(C)c1ccccc1CC(=O)NCC1([NH+]2CCCCC2)CCCCC1

InChI:

InChI=1/C21H32N2O2/c1-25-19-11-5-4-10-18(19)16-20(24)22-17-21(12-6-2-7-13-21)23-14-8-3-9-15-23/h4-5,10-11H,2-3,6-9,12-17H2,1H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.161 kcal/mol

Physical Properties
Molecular Weight: 345.507 g/mol	logS: -3.74165	SlogP: 2.12557	Reactive groups: 0

Topological Properties
Globularity: 0.13618	Sterimol/B1: 3.57188	Sterimol/B2: 3.73427	Sterimol/B3: 3.7406
Sterimol/B4: 8.3601	Sterimol/L: 14.1659

Surface and Volume Properties
Accessible surface: 615.526	Positive charged surface: 495.128	Negative charged surface: 120.397	Volume: 368
Hydrophobic surface: 603.089	Hydrophilic surface: 12.437

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs01676271
ENAMINE-ZINC06578806