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CHEMDIV-ZINC06875124

MMsINC code: MMs01050569

Type: Ionized
Formula: C₂₅H₃₂N₃O₂+

SMILES:

O=C1N(c2c(CC1)cccc2)CC(=O)NCC1CC[NH+](CC1)Cc1cc(ccc1)C

InChI:

InChI=1/C25H31N3O2/c1-19-5-4-6-21(15-19)17-27-13-11-20(12-14-27)16-26-24(29)18-28-23-8-3-2-7-22(23)9-10-25(28)30/h2-8,15,20H,9-14,16-18H2,1H3,(H,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5131 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 406.55 g/mol	logS: -4.46337	SlogP: 2.15189	Reactive groups: 0

Topological Properties
Globularity: 0.0484474	Sterimol/B1: 2.27719	Sterimol/B2: 3.12645	Sterimol/B3: 6.09774
Sterimol/B4: 6.93636	Sterimol/L: 20.4884

Surface and Volume Properties
Accessible surface: 737.2	Positive charged surface: 513.31	Negative charged surface: 223.89	Volume: 424.375
Hydrophobic surface: 638.719	Hydrophilic surface: 98.481

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:

MMs01050568
CHEMDIV-ZINC06875124