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MMsINC code: MMs01829703

Type: Ionized
Formula: C₂₃H₂₈N₃O+

SMILES:

O=C(NCCC[NH+](CC)CC)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C23H27N3O/c1-3-26(4-2)16-10-15-24-23(27)20-17-22(18-11-6-5-7-12-18)25-21-14-9-8-13-19(20)21/h5-9,11-14,17H,3-4,10,15-16H2,1-2H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0552 kcal/mol

Physical Properties
Molecular Weight: 362.497 g/mol	logS: -5.24442	SlogP: 2.9464	Reactive groups: 0

Topological Properties
Globularity: 0.0638192	Sterimol/B1: 2.53958	Sterimol/B2: 4.82308	Sterimol/B3: 6.29668
Sterimol/B4: 8.92767	Sterimol/L: 17.1683

Surface and Volume Properties
Accessible surface: 704.696	Positive charged surface: 456.441	Negative charged surface: 238.728	Volume: 387
Hydrophobic surface: 587.976	Hydrophilic surface: 116.72

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:

MMs01829702
IBS-ZINC02311997