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MMsINC code: MMs02108462

Type: Ionized
Formula: C₂₄H₂₆N₃O₂+

SMILES:

O=C(c1ccccc1C)c1cc([nH]c1)C(=O)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C24H25N3O2/c1-18-7-5-6-10-21(18)23(28)20-15-22(25-16-20)24(29)27-13-11-26(12-14-27)17-19-8-3-2-4-9-19/h2-10,15-16,25H,11-14,17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7477 kcal/mol

Physical Properties
Molecular Weight: 388.491 g/mol	logS: -4.35813	SlogP: 2.36142	Reactive groups: 0

Topological Properties
Globularity: 0.0415511	Sterimol/B1: 3.48214	Sterimol/B2: 3.96142	Sterimol/B3: 4.36279
Sterimol/B4: 6.57579	Sterimol/L: 19.0097

Surface and Volume Properties
Accessible surface: 695.167	Positive charged surface: 442.806	Negative charged surface: 252.362	Volume: 397.625
Hydrophobic surface: 576.934	Hydrophilic surface: 118.233

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

search links for this molecule:

Parent related molecule:

MMs02108461
KEYORGANICS-ZINC01404008