MMsINC Database Search


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MMsINC code: MMs00970942

Type: Ionized
Formula: C₂₂H₂₉N₆O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1ccccc1)CCC=1C(=Nc2n(nc(n2)C)C=1C)C

InChI:

InChI=1/C22H28N6O/c1-16-20(17(2)28-22(23-16)24-18(3)25-28)9-10-21(29)27-13-11-26(12-14-27)15-19-7-5-4-6-8-19/h4-8H,9-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7922 kcal/mol

Physical Properties
Molecular Weight: 393.515 g/mol	logS: -3.29224	SlogP: 1.89742	Reactive groups: 0

Topological Properties
Globularity: 0.0754758	Sterimol/B1: 2.40506	Sterimol/B2: 2.67058	Sterimol/B3: 6.26405
Sterimol/B4: 8.55164	Sterimol/L: 18.8044

Surface and Volume Properties
Accessible surface: 708.638	Positive charged surface: 484.769	Negative charged surface: 223.869	Volume: 401.5
Hydrophobic surface: 579.281	Hydrophilic surface: 129.357

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs00970941
CHEMDIV-ZINC04936220