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CHEMBRIDGE-ZINC04687362

MMsINC code: MMs00776809

Type: Ionized
Formula: C₂₀H₂₇N₄O₂+

SMILES:

O=[N+]([O-])c1ccc(N2CC[NH2+]CC2)cc1NC(CCc1ccccc1)C

InChI:

InChI=1/C20H26N4O2/c1-16(7-8-17-5-3-2-4-6-17)22-19-15-18(9-10-20(19)24(25)26)23-13-11-21-12-14-23/h2-6,9-10,15-16,21-22H,7-8,11-14H2,1H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.641 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -4.14872	SlogP: 2.41137	Reactive groups: 0

Topological Properties
Globularity: 0.0723094	Sterimol/B1: 2.19134	Sterimol/B2: 4.14999	Sterimol/B3: 6.23268
Sterimol/B4: 7.43913	Sterimol/L: 18.495

Surface and Volume Properties
Accessible surface: 647.842	Positive charged surface: 440.294	Negative charged surface: 207.548	Volume: 360.75
Hydrophobic surface: 492.682	Hydrophilic surface: 155.16

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00776808
CHEMBRIDGE-ZINC04687362