MMsINC Database Search


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MMsINC code: MMs00415057

Type: Ionized
Formula: C₂₃H₃₂N₅O₂+

SMILES:

O(C)c1cc(ccc1OC)-c1nn2c(N=C(C)C(C)=C2N2CC[NH+](CC2)CCC)c1

InChI:

InChI=1/C23H31N5O2/c1-6-9-26-10-12-27(13-11-26)23-16(2)17(3)24-22-15-19(25-28(22)23)18-7-8-20(29-4)21(14-18)30-5/h7-8,14-15H,6,9-13H2,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.04 kcal/mol

Physical Properties
Molecular Weight: 410.542 g/mol	logS: -4.22746	SlogP: 2.4723	Reactive groups: 0

Topological Properties
Globularity: 0.0696685	Sterimol/B1: 2.25894	Sterimol/B2: 2.86673	Sterimol/B3: 4.41005
Sterimol/B4: 13.1989	Sterimol/L: 16.9055

Surface and Volume Properties
Accessible surface: 699.283	Positive charged surface: 537.549	Negative charged surface: 161.735	Volume: 422.125
Hydrophobic surface: 606.863	Hydrophilic surface: 92.42

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:

MMs00415056
ASINEX-ZINC04966209