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CHEMDIV-ZINC04910882

MMsINC code: MMs00964544

Type: Ionized
Formula: C₂₄H₂₉N₄O+

SMILES:

O=C(Nc1ccccc1N1CC[NH+](CC1)C)C(n1cccc1)Cc1ccccc1

InChI:

InChI=1/C24H28N4O/c1-26-15-17-28(18-16-26)22-12-6-5-11-21(22)25-24(29)23(27-13-7-8-14-27)19-20-9-3-2-4-10-20/h2-14,23H,15-19H2,1H3,(H,25,29)/p+1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.719 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 389.523 g/mol	logS: -3.49766	SlogP: 2.34077	Reactive groups: 0

Topological Properties
Globularity: 0.167357	Sterimol/B1: 2.03374	Sterimol/B2: 4.19461	Sterimol/B3: 5.90733
Sterimol/B4: 10.9244	Sterimol/L: 15.6417

Surface and Volume Properties
Accessible surface: 645.493	Positive charged surface: 456.635	Negative charged surface: 188.859	Volume: 410.25
Hydrophobic surface: 564.9	Hydrophilic surface: 80.593

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

MMs00964543
CHEMDIV-ZINC04910882