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MMsINC code: MMs03592851

Type: Neutral
Formula: C₂₄H₂₂N₃O₂+

SMILES:

O1Cc2[n+](CC1)c1c([nH]2)cc(N(C(=O)c2ccccc2)Cc2ccccc2)cc1

InChI:

InChI=1/C24H21N3O2/c28-24(19-9-5-2-6-10-19)27(16-18-7-3-1-4-8-18)20-11-12-22-21(15-20)25-23-17-29-14-13-26(22)23/h1-12,15H,13-14,16-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=198.834 kcal/mol

Physical Properties
Molecular Weight: 384.459 g/mol	logS: -5.40296	SlogP: 4.6318	Reactive groups: 0

Topological Properties
Globularity: 0.0621892	Sterimol/B1: 2.49044	Sterimol/B2: 3.65829	Sterimol/B3: 3.66836
Sterimol/B4: 9.48228	Sterimol/L: 17.6767

Surface and Volume Properties
Accessible surface: 637.827	Positive charged surface: 421.991	Negative charged surface: 215.835	Volume: 373.25
Hydrophobic surface: 524.084	Hydrophilic surface: 113.743

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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: 0

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Ions/Tautomers related molecules: no related molecules available.