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COMGENEX-ZINC06728063

MMsINC code: MMs01196211

Type: Ionized
Formula: C₂₃H₃₀N₃O₂+

SMILES:

O1CC[NH+](CC1)CCN(C(=O)c1c2ncccc2ccc1)CC1CCC=CC1

InChI:

InChI=1/C23H29N3O2/c27-23(21-10-4-8-20-9-5-11-24-22(20)21)26(18-19-6-2-1-3-7-19)13-12-25-14-16-28-17-15-25/h1-2,4-5,8-11,19H,3,6-7,12-18H2/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5047 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -3.18859	SlogP: 1.9484	Reactive groups: 0

Topological Properties
Globularity: 0.148896	Sterimol/B1: 2.097	Sterimol/B2: 2.3868	Sterimol/B3: 6.63009
Sterimol/B4: 9.65272	Sterimol/L: 16.2615

Surface and Volume Properties
Accessible surface: 652.354	Positive charged surface: 489.813	Negative charged surface: 159.586	Volume: 392.25
Hydrophobic surface: 556.922	Hydrophilic surface: 95.432

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01196210
COMGENEX-ZINC06728063