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MMsINC code: MMs01379646

Type: Ionized
Formula: C₂₁H₂₃N₂O+

SMILES:

O=C(C[NH2+]C1CCCc2c1cccc2)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C21H22N2O/c1-14-21(17-10-4-5-11-19(17)23-14)20(24)13-22-18-12-6-8-15-7-2-3-9-16(15)18/h2-5,7,9-11,18,22-23H,6,8,12-13H2,1H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0439 kcal/mol

Physical Properties
Molecular Weight: 319.428 g/mol	logS: -4.70439	SlogP: 3.39549	Reactive groups: 0

Topological Properties
Globularity: 0.0240099	Sterimol/B1: 2.3157	Sterimol/B2: 2.52491	Sterimol/B3: 3.66223
Sterimol/B4: 8.13646	Sterimol/L: 17.3534

Surface and Volume Properties
Accessible surface: 588.704	Positive charged surface: 364.43	Negative charged surface: 218.816	Volume: 331.125
Hydrophobic surface: 518.716	Hydrophilic surface: 69.988

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:

MMs01379645
ENAMINE-ZINC03335726