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CHEMDIV-ZINC03625759

MMsINC code: MMs00911834

Type: Ionized
Formula: C₂₄H₃₂N₃O₃+

SMILES:

o1cccc1C(=O)N1CC[NH+](CC1)C(C(=O)NC1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C24H31N3O3/c1-18-9-11-19(12-10-18)22(23(28)25-20-6-3-2-4-7-20)26-13-15-27(16-14-26)24(29)21-8-5-17-30-21/h5,8-12,17,20,22H,2-4,6-7,13-16H2,1H3,(H,25,28)/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1312 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 410.538 g/mol	logS: -5.08446	SlogP: 2.21442	Reactive groups: 0

Topological Properties
Globularity: 0.0756291	Sterimol/B1: 2.17991	Sterimol/B2: 3.52948	Sterimol/B3: 4.03869
Sterimol/B4: 12.5983	Sterimol/L: 17.685

Surface and Volume Properties
Accessible surface: 731.627	Positive charged surface: 510.618	Negative charged surface: 221.009	Volume: 420.625
Hydrophobic surface: 656.144	Hydrophilic surface: 75.483

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00911833
CHEMDIV-ZINC03625759