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MMsINC code: MMs00420953

Type: Ionized
Formula: C₂₃H₃₂N₅O₂+

SMILES:

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

InChI:

InChI=1/C23H31N5O2/c1-6-18-16(3)24-22-15-19(17-8-9-20(29-4)21(14-17)30-5)25-28(22)23(18)27-12-10-26(7-2)11-13-27/h8-9,14-15H,6-7,10-13H2,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.148 kcal/mol

Physical Properties
Molecular Weight: 410.542 g/mol	logS: -4.54091	SlogP: 2.4723	Reactive groups: 0

Topological Properties
Globularity: 0.0650058	Sterimol/B1: 2.22282	Sterimol/B2: 4.77837	Sterimol/B3: 5.46545
Sterimol/B4: 8.61442	Sterimol/L: 17.9473

Surface and Volume Properties
Accessible surface: 683.767	Positive charged surface: 524.142	Negative charged surface: 159.625	Volume: 424.375
Hydrophobic surface: 572.037	Hydrophilic surface: 111.73

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:

MMs00420952
ASINEX-ZINC04980308