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NCID-ZINC01662829

MMsINC code: MMs02299506

Type: Ionized
Formula: C₂₄H₃₄N₄O₂+2

SMILES:

O(C)c1ccccc1N1CC[NH+](CC1)CC[NH+]1CC2CC(CN3C2=CC=CC3=O)C1

InChI:

InChI=1/C24H32N4O2/c1-30-23-7-3-2-5-22(23)27-13-11-25(12-14-27)9-10-26-16-19-15-20(18-26)21-6-4-8-24(29)28(21)17-19/h2-8,19-20H,9-18H2,1H3/p+2/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.389 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 410.562 g/mol	logS: -2.88338	SlogP: -0.783	Reactive groups: 0

Topological Properties
Globularity: 0.0909363	Sterimol/B1: 2.1598	Sterimol/B2: 3.09979	Sterimol/B3: 5.67835
Sterimol/B4: 8.05317	Sterimol/L: 18.4748

Surface and Volume Properties
Accessible surface: 703.719	Positive charged surface: 550.645	Negative charged surface: 153.074	Volume: 419.75
Hydrophobic surface: 620.503	Hydrophilic surface: 83.216

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

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:

MMs02299505
NCID-ZINC01662829