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MMsINC code: MMs00907322

Type: Ionized
Formula: C₂₃H₂₇N₄O+

SMILES:

O=C(NCC[NH+]1CCCCCC1)c1cc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C23H26N4O/c28-23(25-13-16-27-14-5-1-2-6-15-27)20-17-22(18-9-11-24-12-10-18)26-21-8-4-3-7-19(20)21/h3-4,7-12,17H,1-2,5-6,13-16H2,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7683 kcal/mol

Physical Properties
Molecular Weight: 375.496 g/mol	logS: -4.08601	SlogP: 2.4855	Reactive groups: 0

Topological Properties
Globularity: 0.0557136	Sterimol/B1: 2.50787	Sterimol/B2: 3.70889	Sterimol/B3: 4.20775
Sterimol/B4: 11.0257	Sterimol/L: 17.8718

Surface and Volume Properties
Accessible surface: 676.2	Positive charged surface: 487.38	Negative charged surface: 178.374	Volume: 385.875
Hydrophobic surface: 586.008	Hydrophilic surface: 90.192

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00907321
CHEMDIV-ZINC03044586