MMsINC Database Search


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MMsINC code: MMs01996242

Type: Ionized
Formula: C₂₃H₂₃N₄O+

SMILES:

o1c2ncnc(N3CC[NH+](CC3)C)c2c(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H22N4O/c1-26-12-14-27(15-13-26)22-20-19(17-8-4-2-5-9-17)21(18-10-6-3-7-11-18)28-23(20)25-16-24-22/h2-11,16H,12-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0866 kcal/mol

Physical Properties
Molecular Weight: 371.464 g/mol	logS: -7.58014	SlogP: 2.8915	Reactive groups: 0

Topological Properties
Globularity: 0.092462	Sterimol/B1: 3.42655	Sterimol/B2: 3.92327	Sterimol/B3: 4.25159
Sterimol/B4: 8.68975	Sterimol/L: 16.2092

Surface and Volume Properties
Accessible surface: 608.81	Positive charged surface: 452.339	Negative charged surface: 153.688	Volume: 374.625
Hydrophobic surface: 475.171	Hydrophilic surface: 133.639

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01996241
IFLAB-ZINC02701525