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MMsINC code: MMs02294157

Type: Ionized
Formula: C₂₁H₂₃N₂O+

SMILES:

O=C(N1c2c(CCc3c1cccc3)cccc2)C=1C[NH+](CCC=1)C

InChI:

InChI=1/C21H22N2O/c1-22-14-6-9-18(15-22)21(24)23-19-10-4-2-7-16(19)12-13-17-8-3-5-11-20(17)23/h2-5,7-11H,6,12-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.436 kcal/mol

Physical Properties
Molecular Weight: 319.428 g/mol	logS: -3.94341	SlogP: 2.29464	Reactive groups: 0

Topological Properties
Globularity: 0.203212	Sterimol/B1: 2.35682	Sterimol/B2: 4.48082	Sterimol/B3: 5.71044
Sterimol/B4: 6.89862	Sterimol/L: 14.3963

Surface and Volume Properties
Accessible surface: 545.476	Positive charged surface: 381.126	Negative charged surface: 164.35	Volume: 333
Hydrophobic surface: 479.209	Hydrophilic surface: 66.267

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

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Parent related molecule:

MMs02294156
NCID-ZINC01655587